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

C26H22BrClN2O2 — CID 7084420

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

(6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7084420) has the molecular formula C26H22BrClN2O2 and a molecular weight of 509.83 g/mol. Its IUPAC name is (6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7084420
• Molecular Formula: C26H22BrClN2O2
• Molecular Weight: 509.83 g/mol
• Exact Mass: 508.06
• IUPAC Name: (6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(Br)cc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C26H22BrClN2O2/c1-32-24-11-8-17(27)14-19(24)26-25-22(29-20-4-2-3-5-21(20)30-26)12-16(13-23(25)31)15-6-9-18(28)10-7-15/h2-11,14,16,26,29-30H,12-13H2,1H3/t16-,26-/m1/s1
• InChIKey: GJVIAGAUPRGYFR-AKJBCIBTSA-N
• XLogP: 7.09
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.83
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

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

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

The canonical SMILES for (6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(Br)cc1[C@H]1Nc2ccccc2NC2=C1C(=O)C[C@H](c1ccc(Cl)cc1)C2.

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

The InChIKey is GJVIAGAUPRGYFR-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H22BrClN2O2/c1-32-24-11-8-17(27)14-19(24)26-25-22(29-20-4-2-3-5-21(20)30-26)12-16(13-23(25)31)15-6-9-18(28)10-7-15/h2-11,14,16,26,29-30H,12-13H2,1H3/t16-,26-/m1/s1.

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

(6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 509.83 g/mol, XLogP of 7.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-6-(5-bromo-2-methoxyphenyl)-9-(4-chlorophenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7084420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).