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

C26H23BrN2O3 — CID 1092233

IUPAC(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C26H23BrN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25+/m0/s1
InChIKeyBNABLINVLUQUQD-IVCQMTBJSA-N
MW491.39 g/mol
LogP6.14
Rot. Bonds3

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

(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1092233) has the molecular formula C26H23BrN2O3 and a molecular weight of 491.39 g/mol. Its IUPAC name is (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1092233
Molecular FormulaC26H23BrN2O3
Molecular Weight491.39 g/mol
Exact Mass490.09
IUPAC Name(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O
InChIInChI=1S/C26H23BrN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25+/m0/s1
InChIKeyBNABLINVLUQUQD-IVCQMTBJSA-N
XLogP6.14
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Related Compounds

(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
(6S,9S)-6-(4-hydroxy-3,5-dimethoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039479
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063683
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-(4-tert-butylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062978
(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-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891524
(6S,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092224
(6R,9R)-6-(4-hydroxy-3-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092174
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-(3-bromo-5-ethoxy-4-hydroxyphenyl)-9-(4-ethylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063958
6,9-bis(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 4058754
(6R,9S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1264834

Frequently Asked Questions

What is the IUPAC name of (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1092233) is (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-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-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccccc2)C3)cc(Br)c1O.
What is the InChIKey of (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BNABLINVLUQUQD-IVCQMTBJSA-N. The full InChI is InChI=1S/C26H23BrN2O3/c1-32-23-14-17(11-18(27)26(23)31)25-24-21(28-19-9-5-6-10-20(19)29-25)12-16(13-22(24)30)15-7-3-2-4-8-15/h2-11,14,16,25,28-29,31H,12-13H2,1H3/t16-,25+/m0/s1.
What are the key properties of (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 491.39 g/mol, XLogP of 6.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1092233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).