ChemFOnt: Showing chemical card for 2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CFc000230692)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:58:27 UTC

Chemfont ID

CFc000230692

Molecule Identification

Common Name

2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid

Definition

2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring. Based on a literature review very few articles have been published on 2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0,]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetate	Generator
2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate	Generator

Chemical Formula

C₂₁H₂₃NO₃

Average Molecular Weight

337.419

Monoisotopic Molecular Weight

337.167793605

IUPAC Name

2-{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid

Traditional Name

{2-[3-(dimethylamino)propylidene]-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-5-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CN(C)CCC=C1C2=CC=CC=C2COC2=C1C=C(CC(O)=O)C=C2

InChI Identifier

InChI=1S/C21H23NO3/c1-22(2)11-5-8-18-17-7-4-3-6-16(17)14-25-20-10-9-15(12-19(18)20)13-21(23)24/h3-4,6-10,12H,5,11,13-14H2,1-2H3,(H,23,24)

InChI Key

JBIMVDZLSHOPLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzoxepines. Dibenzoxepines are compounds containing a dibenzoxepine moiety, which consists of two benzene connected by an oxazepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzoxepines

Sub Class

Dibenzoxepines

Direct Parent

Dibenzoxepines

Alternative Parents

Substituents

Dibenzoxepine
Alkyl aryl ether
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Amine
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	0.031 g/L	ALOGPS
logP	3.99	ALOGPS
logP	0.75	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	9.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	109.55 m³·mol⁻¹	ChemAxon
Polarizability	37.68 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0251160

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

54849

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60865

PDB ID

Not Available

ChEBI ID

94593

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid (CFc000230692)

MOL for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

3D MOL for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

3D SDF for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

3D-SDF for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

PDB for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

3D PDB for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

SMILES for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

INCHI for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

Structure for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)

3D Structure for CFc000230692 (2-[11-[3-(Dimethylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetic acid)