(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C27H24BrFN2O3 — CID 1044374

IUPAC(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C27H24BrFN2O3/c1-33-24-10-8-15(14-25(24)34-2)17-12-22-26(23(32)13-17)27(16-7-9-19(29)18(28)11-16)31-21-6-4-3-5-20(21)30-22/h3-11,14,17,27,30-31H,12-13H2,1-2H3/t17-,27-/m0/s1
InChIKeyQXFIEMVEGAQGAU-SOKVYYICSA-N
MW523.40 g/mol
LogP6.58
Rot. Bonds4

About (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1044374) has the molecular formula C27H24BrFN2O3 and a molecular weight of 523.40 g/mol. Its IUPAC name is (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID1044374
Molecular FormulaC27H24BrFN2O3
Molecular Weight523.40 g/mol
Exact Mass522.10
IUPAC Name(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1OC
InChIInChI=1S/C27H24BrFN2O3/c1-33-24-10-8-15(14-25(24)34-2)17-12-22-26(23(32)13-17)27(16-7-9-19(29)18(28)11-16)31-21-6-4-3-5-20(21)30-22/h3-11,14,17,27,30-31H,12-13H2,1-2H3/t17-,27-/m0/s1
InChIKeyQXFIEMVEGAQGAU-SOKVYYICSA-N
XLogP6.58
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.40
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

6-(3,4-difluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2891639
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-fluorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1092154
(6R,9S)-6-(3-bromo-4-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1039492
(6S,9S)-9-(3,4-dimethoxyphenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1089576
(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
(6S,9R)-9-(3,4-dimethoxyphenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1370858
(6R,9R)-6-(3,4-dimethoxyphenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1128141
(6S,9S)-6-(3,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093599
9-(3,4-dimethoxyphenyl)-6-pyridin-1-ium-4-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3425106
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(4-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140379
6-(3-bromo-4-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061441
(6R,9R)-9-(3,4-dimethoxyphenyl)-6-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1038741

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1044374) is (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(F)c(Br)c2)cc1OC.
What is the InChIKey of (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is QXFIEMVEGAQGAU-SOKVYYICSA-N. The full InChI is InChI=1S/C27H24BrFN2O3/c1-33-24-10-8-15(14-25(24)34-2)17-12-22-26(23(32)13-17)27(16-7-9-19(29)18(28)11-16)31-21-6-4-3-5-20(21)30-22/h3-11,14,17,27,30-31H,12-13H2,1-2H3/t17-,27-/m0/s1.
What are the key properties of (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 523.40 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(3-bromo-4-fluorophenyl)-9-(3,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1044374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).