(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

C32H34N2O2 — CID 41172990

IUPAC(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H34N2O2/c1-31(2,3)23-14-11-20(12-15-23)29-28-26(18-32(4,5)19-27(28)35)33-25-17-22(13-16-24(25)34-29)30(36)21-9-7-6-8-10-21/h6-17,29,33-34H,18-19H2,1-5H3/t29-/m0/s1
InChIKeyMXBRGKPBUBLUPY-LJAQVGFWSA-N
MW478.64 g/mol
LogP7.44
Rot. Bonds3

About (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one

(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 41172990) has the molecular formula C32H34N2O2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID41172990
Molecular FormulaC32H34N2O2
Molecular Weight478.64 g/mol
Exact Mass478.26
IUPAC Name(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H34N2O2/c1-31(2,3)23-14-11-20(12-15-23)29-28-26(18-32(4,5)19-27(28)35)33-25-17-22(13-16-24(25)34-29)30(36)21-9-7-6-8-10-21/h6-17,29,33-34H,18-19H2,1-5H3/t29-/m0/s1
InChIKeyMXBRGKPBUBLUPY-LJAQVGFWSA-N
XLogP7.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.64
LogP ≤ 57.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-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)-2-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40581548
2-benzoyl-9,9-dimethyl-6-(4-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2897778
(6R)-2-benzoyl-9,9-dimethyl-6-(4-nitrophenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 42564119
(6R)-3-benzoyl-6-(4-fluorophenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 51451916
6-(1,3-benzodioxol-5-yl)-2-benzoyl-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2896837
(6S)-2-benzoyl-9,9-dimethyl-6-thiophen-2-yl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 6548535
(6S)-3-benzoyl-6-[4-(diethylamino)phenyl]-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 40733718
(6S)-2-benzoyl-6-(4-hydroxy-3-iodo-5-methoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 94857206
2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2897330
(6S)-2-benzoyl-6-[4-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41154116
(6S)-9,9-dimethyl-6-phenyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 667861
2-benzoyl-6-(3,5-ditert-butyl-4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4679859

Frequently Asked Questions

What is the IUPAC name of (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one (CID 41172990) is (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1cc(C(=O)c3ccccc3)ccc1N[C@H]2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is MXBRGKPBUBLUPY-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H34N2O2/c1-31(2,3)23-14-11-20(12-15-23)29-28-26(18-32(4,5)19-27(28)35)33-25-17-22(13-16-24(25)34-29)30(36)21-9-7-6-8-10-21/h6-17,29,33-34H,18-19H2,1-5H3/t29-/m0/s1.
What are the key properties of (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 478.64 g/mol, XLogP of 7.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-benzoyl-6-(4-tert-butylphenyl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41172990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).