(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C29H29BrN2O3 — CID 94485373

IUPAC(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1c(Br)cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC
InChIInChI=1S/C29H29BrN2O3/c1-4-35-29-21(30)13-20(16-26(29)34-3)28-27-24(31-22-7-5-6-8-23(22)32-28)14-19(15-25(27)33)18-11-9-17(2)10-12-18/h5-13,16,19,28,31-32H,4,14-15H2,1-3H3/t19-,28+/m0/s1
InChIKeyXMAQMILMHKFXBF-HMILPKGGSA-N
MW533.47 g/mol
LogP7.14
Rot. Bonds5

About (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 94485373) has the molecular formula C29H29BrN2O3 and a molecular weight of 533.47 g/mol. Its IUPAC name is (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID94485373
Molecular FormulaC29H29BrN2O3
Molecular Weight533.47 g/mol
Exact Mass532.14
IUPAC Name(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCCOc1c(Br)cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC
InChIInChI=1S/C29H29BrN2O3/c1-4-35-29-21(30)13-20(16-26(29)34-3)28-27-24(31-22-7-5-6-8-23(22)32-28)14-19(15-25(27)33)18-11-9-17(2)10-12-18/h5-13,16,19,28,31-32H,4,14-15H2,1-3H3/t19-,28+/m0/s1
InChIKeyXMAQMILMHKFXBF-HMILPKGGSA-N
XLogP7.14
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.47
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065179
(6S,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1051073
6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3311556
6-(3-bromo-4,5-dimethoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3913449
6-(2-ethoxy-3-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062420
(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264572
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370858
(6S,9R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1345729
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063958
9-(4-propoxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063229
6-(4-ethoxy-3-methoxyphenyl)-9-(4-ethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064282

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 94485373) is (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CCOc1c(Br)cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(C)cc2)C3)cc1OC.
What is the InChIKey of (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is XMAQMILMHKFXBF-HMILPKGGSA-N. The full InChI is InChI=1S/C29H29BrN2O3/c1-4-35-29-21(30)13-20(16-26(29)34-3)28-27-24(31-22-7-5-6-8-23(22)32-28)14-19(15-25(27)33)18-11-9-17(2)10-12-18/h5-13,16,19,28,31-32H,4,14-15H2,1-3H3/t19-,28+/m0/s1.
What are the key properties of (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 533.47 g/mol, XLogP of 7.14, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(3-bromo-4-ethoxy-5-methoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 94485373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).