ChemFOnt: Showing chemical card for 1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine (CFc000232524)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:01:46 UTC

Chemfont ID

CFc000232524

Molecule Identification

Common Name

1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine

Definition

1-[10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),8,10-tetraen-12-yl]ethan-1-one belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms). Based on a literature review very few articles have been published on 1-[10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0³,⁷]tetradeca-1,3(7),8,10-tetraen-12-yl]ethan-1-one.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(4'-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine	MeSH
7-Acetyl-5-(4-aminophenyl)-8,9-dihydro-8-methyl-7H-1,3-dioxolo(4,5-H)benzodiazepine	MeSH
Talampanel	MeSH

Chemical Formula

C₁₉H₁₉N₃O₃

Average Molecular Weight

337.379

Monoisotopic Molecular Weight

337.142641484

IUPAC Name

1-[10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3(7),8,10-tetraen-12-yl]ethan-1-one

Traditional Name

1-[10-(4-aminophenyl)-13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0^{3,7}]tetradeca-1,3(7),8,10-tetraen-12-yl]ethanone

CAS Registry Number

Not Available

SMILES

CC1CC2=CC3=C(OCO3)C=C2C(=NN1C(C)=O)C1=CC=C(N)C=C1

InChI Identifier

InChI=1S/C19H19N3O3/c1-11-7-14-8-17-18(25-10-24-17)9-16(14)19(21-22(11)12(2)23)13-3-5-15(20)6-4-13/h3-6,8-9,11H,7,10,20H2,1-2H3

InChI Key

JACAAXNEHGBPOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodiazepines

Sub Class

Not Available

Direct Parent

Benzodiazepines

Alternative Parents

Substituents

Benzodiazepine
Benzodioxole
Aniline or substituted anilines
Monocyclic benzene moiety
Benzenoid
Acetamide
Amino acid or derivatives
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Organic nitrogen 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	0.13 g/L	ALOGPS
logP	1.97	ALOGPS
logP	2.33	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77.15 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	94.65 m³·mol⁻¹	ChemAxon
Polarizability	35.94 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	No	ChemAxon

External Links

HMDB ID

HMDB0258685

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112581

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126756

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine (CFc000232524)

MOL for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

3D MOL for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

3D SDF for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

3D-SDF for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

PDB for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

3D PDB for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

SMILES for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

INCHI for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

Structure for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)

3D Structure for CFc000232524 (1-(4-Aminophenyl)-3-acetyl-4-methyl-3,4-dihydro-7,8-methylenedioxy-5H-2,3-benzodiazepine)