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

C21H20N2O2 — CID 713119

IUPAC(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-14(24)23-18-12-6-5-10-16(18)22-17-11-7-13-19(25)20(17)21(23)15-8-3-2-4-9-15/h2-6,8-10,12,21-22H,7,11,13H2,1H3/t21-/m0/s1
InChIKeyPMWXPUPDXYDMQY-NRFANRHFSA-N
MW332.40 g/mol
LogP4.21
Rot. Bonds1

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

(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 713119) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID713119
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H20N2O2/c1-14(24)23-18-12-6-5-10-16(18)22-17-11-7-13-19(25)20(17)21(23)15-8-3-2-4-9-15/h2-6,8-10,12,21-22H,7,11,13H2,1H3/t21-/m0/s1
InChIKeyPMWXPUPDXYDMQY-NRFANRHFSA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-(2-methylpropanoyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 22330329
5-acetyl-4-(4-methylphenyl)-1,2,4,10-tetrahydrocyclopenta[c][1,5]benzodiazepin-3-one
CID 147206322
(6R)-5-(cyclohexanecarbonyl)-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 40990391
5-acetyl-9-methyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 2981664
(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
(6S)-6-(4-fluorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7066404
(6S,9S)-5-acetyl-6-(4-methylphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 1020840
(6S)-6-(4-methylphenyl)-5-pentanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7278745
5-butanoyl-6-[4-(diethylamino)phenyl]-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 15991919
(6S)-6-(4-chlorophenyl)-7-oxo-N-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 40990377
(6R)-6-(3,4-dichlorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7500715

Frequently Asked Questions

What is the IUPAC name of (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 713119) is (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2ccccc2NC2=C(C(=O)CCC2)[C@@H]1c1ccccc1.
What is the InChIKey of (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is PMWXPUPDXYDMQY-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-14(24)23-18-12-6-5-10-16(18)22-17-11-7-13-19(25)20(17)21(23)15-8-3-2-4-9-15/h2-6,8-10,12,21-22H,7,11,13H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 332.40 g/mol, XLogP of 4.21, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 713119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).