6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H20BrClN2O — CID 17064531

IUPAC6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2Cl)CC2=C1C(c1cccc(Br)c1)Nc1ccccc1N2
InChIInChI=1S/C25H20BrClN2O/c26-17-7-5-6-15(12-17)25-24-22(28-20-10-3-4-11-21(20)29-25)13-16(14-23(24)30)18-8-1-2-9-19(18)27/h1-12,16,25,28-29H,13-14H2
InChIKeyNDXHUCYJNSTZAI-UHFFFAOYSA-N
MW479.81 g/mol
LogP7.08
Rot. Bonds2

About 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17064531) has the molecular formula C25H20BrClN2O and a molecular weight of 479.81 g/mol. Its IUPAC name is 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17064531
Molecular FormulaC25H20BrClN2O
Molecular Weight479.81 g/mol
Exact Mass478.04
IUPAC Name6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CC(c2ccccc2Cl)CC2=C1C(c1cccc(Br)c1)Nc1ccccc1N2
InChIInChI=1S/C25H20BrClN2O/c26-17-7-5-6-15(12-17)25-24-22(28-20-10-3-4-11-21(20)29-25)13-16(14-23(24)30)18-8-1-2-9-19(18)27/h1-12,16,25,28-29H,13-14H2
InChIKeyNDXHUCYJNSTZAI-UHFFFAOYSA-N
XLogP7.08
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044353
9-(2-chlorophenyl)-6-(3-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2919855
(6S,9R)-9-(3-bromophenyl)-6-(4-methylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 41029614
(6S,9S)-6-(3-bromophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 984335
(6R,9S)-6-(2-chlorophenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7088849
(6R,9R)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045629
(6S,9S)-9-(2-chlorophenyl)-6-(2,4-dimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1045630
9-(2-chlorophenyl)-6-(1H-indol-3-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17062351
6-(2,4-dichlorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2883883
9-(2-chlorophenyl)-6-(4-phenylmethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063092
(6S,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044367
(6R,9S)-9-(2-chlorophenyl)-6-(5-methylfuran-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1044366

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17064531) is 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CC(c2ccccc2Cl)CC2=C1C(c1cccc(Br)c1)Nc1ccccc1N2.
What is the InChIKey of 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is NDXHUCYJNSTZAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrClN2O/c26-17-7-5-6-15(12-17)25-24-22(28-20-10-3-4-11-21(20)29-25)13-16(14-23(24)30)18-8-1-2-9-19(18)27/h1-12,16,25,28-29H,13-14H2.
What are the key properties of 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 479.81 g/mol, XLogP of 7.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-bromophenyl)-9-(2-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17064531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).