(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C29H29BrN2O — CID 41242733

IUPAC(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1cccc(Br)c1
InChIInChI=1S/C29H29BrN2O/c1-29(2)18-24-27(26(33)19-29)28(21-11-8-12-22(30)17-21)32(16-15-20-9-4-3-5-10-20)25-14-7-6-13-23(25)31-24/h3-14,17,28,31H,15-16,18-19H2,1-2H3/t28-/m0/s1
InChIKeyQBVYNCAZOBZGSP-NDEPHWFRSA-N
MW501.47 g/mol
LogP7.31
Rot. Bonds4

About (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 41242733) has the molecular formula C29H29BrN2O and a molecular weight of 501.47 g/mol. Its IUPAC name is (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID41242733
Molecular FormulaC29H29BrN2O
Molecular Weight501.47 g/mol
Exact Mass500.15
IUPAC Name(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1cccc(Br)c1
InChIInChI=1S/C29H29BrN2O/c1-29(2)18-24-27(26(33)19-29)28(21-11-8-12-22(30)17-21)32(16-15-20-9-4-3-5-10-20)25-14-7-6-13-23(25)31-24/h3-14,17,28,31H,15-16,18-19H2,1-2H3/t28-/m0/s1
InChIKeyQBVYNCAZOBZGSP-NDEPHWFRSA-N
XLogP7.31
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.47
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-6-(3-bromophenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2876985
(6S)-6-(3-hydroxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1027478
(9S)-2-benzylsulfanyl-9-(3-bromophenyl)-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
CID 136806909
(6R)-9,9-dimethyl-6-(3-nitrophenyl)-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1114784
(6S)-9,9-dimethyl-6-phenyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 92733000
N-[2-(4-chlorophenyl)ethyl]-2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 19055050
(6S)-9,9-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41457528
(6R)-6-(3-fluorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1143978
6-(3-fluorophenyl)-9,9-dimethyl-5-(2-methylpropanoyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2874828
N-benzyl-2-[(6S)-6-(4-fluorophenyl)-9,9-dimethyl-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 26182001
2-(9,9-dimethyl-7-oxo-6-phenyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl)-N-(2-methoxyethyl)acetamide
CID 19055061
N-benzyl-2-[9,9-dimethyl-6-(4-methylphenyl)-7-oxo-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 19055100

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 41242733) is (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N(CCc1ccccc1)[C@H]2c1cccc(Br)c1.
What is the InChIKey of (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QBVYNCAZOBZGSP-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H29BrN2O/c1-29(2)18-24-27(26(33)19-29)28(21-11-8-12-22(30)17-21)32(16-15-20-9-4-3-5-10-20)25-14-7-6-13-23(25)31-24/h3-14,17,28,31H,15-16,18-19H2,1-2H3/t28-/m0/s1.
What are the key properties of (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 501.47 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(3-bromophenyl)-9,9-dimethyl-5-(2-phenylethyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 41242733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).