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

C27H25BrN2O3 — CID 17065170

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

6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 17065170) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 17065170
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2OC)C3)cc1Br
• InChI: InChI=1S/C27H25BrN2O3/c1-32-24-10-6-3-7-18(24)17-14-22-26(23(31)15-17)27(16-11-12-25(33-2)19(28)13-16)30-21-9-5-4-8-20(21)29-22/h3-13,17,27,29-30H,14-15H2,1-2H3
• InChIKey: RRNUZMXTRRPIAK-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 17065170) is 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccccc2OC)C3)cc1Br.

What is the InChIKey of 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is RRNUZMXTRRPIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-32-24-10-6-3-7-18(24)17-14-22-26(23(31)15-17)27(16-11-12-25(33-2)19(28)13-16)30-21-9-5-4-8-20(21)29-22/h3-13,17,27,29-30H,14-15H2,1-2H3.

What are the key properties of 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 505.41 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3-bromo-4-methoxyphenyl)-9-(2-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 17065170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).