(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C28H27BrN2O3 — CID 1264572

IUPAC(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(Br)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC
InChIInChI=1S/C28H27BrN2O3/c1-16-8-10-17(11-9-16)18-12-23-27(24(32)13-18)28(31-22-7-5-4-6-21(22)30-23)19-14-25(33-2)26(34-3)15-20(19)29/h4-11,14-15,18,28,30-31H,12-13H2,1-3H3/t18-,28+/m1/s1
InChIKeyIYBVGXTVAJUOFF-WRHNGFHOSA-N
MW519.44 g/mol
LogP6.75
Rot. Bonds4

About (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1264572) has the molecular formula C28H27BrN2O3 and a molecular weight of 519.44 g/mol. Its IUPAC name is (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1264572
Molecular FormulaC28H27BrN2O3
Molecular Weight519.44 g/mol
Exact Mass518.12
IUPAC Name(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(Br)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC
InChIInChI=1S/C28H27BrN2O3/c1-16-8-10-17(11-9-16)18-12-23-27(24(32)13-18)28(31-22-7-5-4-6-21(22)30-23)19-14-25(33-2)26(34-3)15-20(19)29/h4-11,14-15,18,28,30-31H,12-13H2,1-3H3/t18-,28+/m1/s1
InChIKeyIYBVGXTVAJUOFF-WRHNGFHOSA-N
XLogP6.75
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.44
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Related Compounds

(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1368239
6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061536
(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,9R)-9-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370858
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(2,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093044
(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
6-(3-methoxy-2-propan-2-yloxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062305
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)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741
(6S,9R)-6-(2,5-dimethylphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140297
(6S,9R)-6-(2-iodophenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 40938989
(6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7084420

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (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) is (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(Br)c([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(C)cc2)C3)cc1OC.
What is the InChIKey of (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is IYBVGXTVAJUOFF-WRHNGFHOSA-N. The full InChI is InChI=1S/C28H27BrN2O3/c1-16-8-10-17(11-9-16)18-12-23-27(24(32)13-18)28(31-22-7-5-4-6-21(22)30-23)19-14-25(33-2)26(34-3)15-20(19)29/h4-11,14-15,18,28,30-31H,12-13H2,1-3H3/t18-,28+/m1/s1.
What are the key properties of (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 519.44 g/mol, XLogP of 6.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,9R)-6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1264572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).