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

C30H31BrN2O4 — CID 17061536

IUPAC6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(Br)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC(C)C)cc2)C3)cc1OC
InChIInChI=1S/C30H31BrN2O4/c1-17(2)37-20-11-9-18(10-12-20)19-13-25-29(26(34)14-19)30(33-24-8-6-5-7-23(24)32-25)21-15-27(35-3)28(36-4)16-22(21)31/h5-12,15-17,19,30,32-33H,13-14H2,1-4H3
InChIKeyZAEPHXGGCQRUCC-UHFFFAOYSA-N
MW563.49 g/mol
LogP7.23
Rot. Bonds6

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

6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17061536) has the molecular formula C30H31BrN2O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID17061536
Molecular FormulaC30H31BrN2O4
Molecular Weight563.49 g/mol
Exact Mass562.15
IUPAC Name6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCOc1cc(Br)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC(C)C)cc2)C3)cc1OC
InChIInChI=1S/C30H31BrN2O4/c1-17(2)37-20-11-9-18(10-12-20)19-13-25-29(26(34)14-19)30(33-24-8-6-5-7-23(24)32-25)21-15-27(35-3)28(36-4)16-22(21)31/h5-12,15-17,19,30,32-33H,13-14H2,1-4H3
InChIKeyZAEPHXGGCQRUCC-UHFFFAOYSA-N
XLogP7.23
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.49
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-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
(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
6-(5-bromo-2-fluorophenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17063614
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
9-(4-propan-2-yloxyphenyl)-6-[2-(trifluoromethyl)phenyl]-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064246
9-(4-propan-2-yloxyphenyl)-6-(4-propan-2-ylphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064773
9-(4-propan-2-yloxyphenyl)-6-(2-propoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17064347
9-(4-tert-butylphenyl)-6-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17065069
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
(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)-9-(3,4-dimethoxyphenyl)-6-(2,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7093044
6-(3-methoxy-4-propan-2-yloxyphenyl)-9-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17061745

Frequently Asked Questions

What is the IUPAC name of 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 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) is 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(Br)c(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(OC(C)C)cc2)C3)cc1OC.
What is the InChIKey of 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is ZAEPHXGGCQRUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrN2O4/c1-17(2)37-20-11-9-18(10-12-20)19-13-25-29(26(34)14-19)30(33-24-8-6-5-7-23(24)32-25)21-15-27(35-3)28(36-4)16-22(21)31/h5-12,15-17,19,30,32-33H,13-14H2,1-4H3.
What are the key properties of 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 563.49 g/mol, XLogP of 7.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bromo-4,5-dimethoxyphenyl)-9-(4-propan-2-yloxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17061536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).