5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C23H24N2O2 — CID 22330329

IUPAC5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C23H24N2O2/c1-15(2)23(27)25-19-13-7-6-11-17(19)24-18-12-8-14-20(26)21(18)22(25)16-9-4-3-5-10-16/h3-7,9-11,13,15,22,24H,8,12,14H2,1-2H3
InChIKeyIKLSZJQDHMPMOW-UHFFFAOYSA-N
MW360.46 g/mol
LogP4.85
Rot. Bonds2

About 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 22330329) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID22330329
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1
InChIInChI=1S/C23H24N2O2/c1-15(2)23(27)25-19-13-7-6-11-17(19)24-18-12-8-14-20(26)21(18)22(25)16-9-4-3-5-10-16/h3-7,9-11,13,15,22,24H,8,12,14H2,1-2H3
InChIKeyIKLSZJQDHMPMOW-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119
9,9-dimethyl-5-(2-methylpropanoyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 16645919
(6R)-5-(cyclohexanecarbonyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990391
(6S)-6-(4-fluorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7066404
6-(4-chlorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2861365
(6S)-N-(4-methoxyphenyl)-7-oxo-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990409
(6S)-5-benzoyl-6-(4-methoxyphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1335836
6-(3-fluorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2874828
(6R)-6-[4-(dimethylamino)phenyl]-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 994241
(6R)-6-(3-fluorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1143978
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7278745
(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990377

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 22330329) is 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(C)C(=O)N1c2ccccc2NC2=C(C(=O)CCC2)C1c1ccccc1.
What is the InChIKey of 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IKLSZJQDHMPMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-15(2)23(27)25-19-13-7-6-11-17(19)24-18-12-8-14-20(26)21(18)22(25)16-9-4-3-5-10-16/h3-7,9-11,13,15,22,24H,8,12,14H2,1-2H3.
What are the key properties of 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 360.46 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 22330329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).