(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H26N2O — CID 7460799

IUPAC(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N[C@H]3c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C27H26N2O/c1-17-7-11-19(12-8-17)21-15-24-26(25(30)16-21)27(20-13-9-18(2)10-14-20)29-23-6-4-3-5-22(23)28-24/h3-14,21,26-27,29H,15-16H2,1-2H3/t21-,26?,27+/m1/s1
InChIKeyMJUQHUZTEQTLLR-KWKDFTITSA-N
MW394.52 g/mol
LogP6.31
Rot. Bonds2

About (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7460799) has the molecular formula C27H26N2O and a molecular weight of 394.52 g/mol. Its IUPAC name is (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7460799
Molecular FormulaC27H26N2O
Molecular Weight394.52 g/mol
Exact Mass394.20
IUPAC Name(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N[C@H]3c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C27H26N2O/c1-17-7-11-19(12-8-17)21-15-24-26(25(30)16-21)27(20-13-9-18(2)10-14-20)29-23-6-4-3-5-22(23)28-24/h3-14,21,26-27,29H,15-16H2,1-2H3/t21-,26?,27+/m1/s1
InChIKeyMJUQHUZTEQTLLR-KWKDFTITSA-N
XLogP6.31
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[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,9S)-9-(4-methylphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 6965960
(6R,6aS,9S)-6-(4-chlorophenyl)-9-(furan-2-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7013554
9-(4-methoxyphenyl)-6-[4-(2,4,5-trimethylheptan-2-yl)phenyl]-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 123426191
9-(3,4-dimethoxyphenyl)-6-pyridin-3-yl-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 123522469
(6R)-6-(1,3-benzodioxol-5-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6962550
(6R)-6-(1,5-dimethylpyrazol-4-yl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 134715917
methyl (2R,3R)-2-(4-methylphenyl)-4-(1,1,2,2,2-pentafluoroethyl)-2,3-dihydro-1H-1,5-benzodiazepine-3-carboxylate
CID 141235758
(6S)-6-(furan-2-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6937678
4-[6-(3-methoxyphenyl)-9-(4-methylphenyl)-7-oxo-6a,8,9,10-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]-4-oxobutanoic acid
CID 23861879
6-(3-hydroxyphenyl)-9-(4-methylphenyl)-5,6,6a,8,9,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4145021
methyl (4R,7R)-7-(4-chlorophenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 7182239
(6R,6aS)-6-(1,5-dimethylpyrazol-4-yl)-9,9-dimethyl-6,6a,8,10-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6955252

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7460799) is (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2CC(=O)C3C(=Nc4ccccc4N[C@H]3c3ccc(C)cc3)C2)cc1.
What is the InChIKey of (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MJUQHUZTEQTLLR-KWKDFTITSA-N. The full InChI is InChI=1S/C27H26N2O/c1-17-7-11-19(12-8-17)21-15-24-26(25(30)16-21)27(20-13-9-18(2)10-14-20)29-23-6-4-3-5-22(23)28-24/h3-14,21,26-27,29H,15-16H2,1-2H3/t21-,26?,27+/m1/s1.
What are the key properties of (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 394.52 g/mol, XLogP of 6.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6,9-bis(4-methylphenyl)-5,6,6a,8,9,10-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7460799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).