ChemFOnt: Showing chemical card for (2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione (CFc000239641)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:14:52 UTC

Chemfont ID

CFc000239641

Molecule Identification

Common Name

(2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

Definition

(2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione belongs to the class of organic compounds known as 3-alkylindoles. 3-alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Based on a literature review very few articles have been published on (2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀N₂O₃

Average Molecular Weight

336.391

Monoisotopic Molecular Weight

336.147392512

IUPAC Name

5-acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

Traditional Name

5-acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.0^{2,9}.0^{3,7}.0^{15,18}]octadeca-1(17),11(18),12,14-tetraene-4,6-dione

CAS Registry Number

Not Available

SMILES

CC(=O)C1C(=O)C2C3C(CC4=C5C(NC=C35)=CC=C4)C(C)(C)N2C1=O

InChI Identifier

InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,14,16-17,21H,7H2,1-3H3

InChI Key

TZCOBUQKVNFIQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Isoindoline
Isoindole or derivatives
Pyrrolizidinone
Pyrrolizidine
1,3-diketone
Pyrrolidone
2-pyrrolidone
3-pyrrolidone
1,3-dicarbonyl compound
N-alkylpyrrolidine
Benzenoid
Tertiary carboxylic acid amide
Heteroaromatic compound
Pyrrolidine
Pyrrole
Carboxamide group
Ketone
Lactam
Azacycle
Carboxylic acid derivative
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organopnictogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxygen compound
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	0.21 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.29	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	6.24	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.24 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	92.54 m³·mol⁻¹	ChemAxon
Polarizability	35.82 Å³	ChemAxon
Number of Rings	5	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

HMDB0260125

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8077967

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9902313

PDB ID

Not Available

ChEBI ID

91606

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione (CFc000239641)

MOL for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D MOL for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D SDF for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D-SDF for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

PDB for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D PDB for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

SMILES for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

INCHI for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

Structure for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)

3D Structure for CFc000239641 ((2R,3S,9R)-5-Acetyl-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),11(18),12,14-tetraene-4,6-dione)