ChemFOnt: Showing chemical card for 3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)- (CFc000231804)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:00:28 UTC

Chemfont ID

CFc000231804

Molecule Identification

Common Name

3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-

Definition

CCRIS 6861 belongs to the class of organic compounds known as 1-hydroxylamino, 4-unsubstituted benzenoids. These are benzenoids in which the benzene moiety is N-linked to an hydroxylamine at the 1-position, and unsubstituted at the 4-position. Based on a literature review very few articles have been published on CCRIS 6861.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{[11-acetyl-6,9-bis(acetyloxy)-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.0,.0,]tetradeca-2(7),3,5-trien-8-yl]methoxy}carboximidate	Generator

Chemical Formula

C₂₀H₂₁N₃O₉

Average Molecular Weight

447.4

Monoisotopic Molecular Weight

447.127779268

IUPAC Name

11-acetyl-6-(acetyloxy)-8-[(carbamoyloxy)methyl]-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.0^{2,7}.0^{10,12}]tetradeca-2(7),3,5-trien-9-yl acetate

Traditional Name

11-acetyl-6-(acetyloxy)-8-[(carbamoyloxy)methyl]-4-formyl-14-oxa-1,11-diazatetracyclo[7.4.1.0^{2,7}.0^{10,12}]tetradeca-2(7),3,5-trien-9-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1=CC(C=O)=CC2=C1C(COC(N)=O)C1(OC(C)=O)ON2CC2C1N2C(C)=O

InChI Identifier

InChI=1S/C20H21N3O9/c1-9(25)23-15-6-22-14-4-12(7-24)5-16(30-10(2)26)17(14)13(8-29-19(21)28)20(32-22,18(15)23)31-11(3)27/h4-5,7,13,15,18H,6,8H2,1-3H3,(H2,21,28)

InChI Key

FBXPCVIKIBWXAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-hydroxylamino, 4-unsubstituted benzenoids. These are benzenoids in which the benzene moiety is N-linked to an hydroxylamine at the 1-position, and unsubstituted at the 4-position.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

1-hydroxylamino, 4-unsubstituted benzenoids

Sub Class

Not Available

Direct Parent

1-hydroxylamino, 4-unsubstituted benzenoids

Alternative Parents

Substituents

1-hydroxylamino, 4-unsubstituted benzenoid
1-hydroxylamino, 2-unsubstituted benzenoid
Aryl-aldehyde
1,2-oxazinane
Dicarboxylic acid or derivatives
Oxazinane
Tertiary carboxylic acid amide
Carbamic acid ester
Acetamide
Carboxamide group
Carboxylic acid ester
Carbonic acid derivative
Oxacycle
Carboxylic acid derivative
Aziridine
Organoheterocyclic compound
Azacycle
N-organohydroxylamine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aldehyde
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	4.12 g/L	ALOGPS
logP	0.79	ALOGPS
logP	-0.041	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	14.65	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	154.54 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	114.26 m³·mol⁻¹	ChemAxon
Polarizability	42.25 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0252281

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

118136

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

133974

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)- (CFc000231804)

MOL for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

3D MOL for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

3D SDF for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

3D-SDF for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

PDB for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

3D PDB for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

SMILES for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

INCHI for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

Structure for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)

3D Structure for CFc000231804 (3,9-Epoxy-3H-azirino(2,3-c)benzazocine-5-carboxaldehyde, 1-acetyl-7,9-bis(acetyloxy)-8-(((aminocarbonyl)oxy)methyl)-1,1a,2,8,9,9a-hexahydro-, (1aS,3S,8R,9S,9aS)-)