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

C26H22BrFN2O2 — CID 27125188

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

(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 27125188) has the molecular formula C26H22BrFN2O2 and a molecular weight of 493.38 g/mol. Its IUPAC name is (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 27125188
• Molecular Formula: C26H22BrFN2O2
• Molecular Weight: 493.38 g/mol
• Exact Mass: 492.08
• IUPAC Name: (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2cc(Br)ccc2F)cc1
• InChI: InChI=1S/C26H22BrFN2O2/c1-32-18-9-6-15(7-10-18)16-12-23-25(24(31)13-16)26(19-14-17(27)8-11-20(19)28)30-22-5-3-2-4-21(22)29-23/h2-11,14,16,26,29-30H,12-13H2,1H3/t16-,26-/m1/s1
• InChIKey: PJGQWASYXLLCFD-AKJBCIBTSA-N
• XLogP: 6.58
• TPSA: 50.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 27125188) is (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-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]3c2cc(Br)ccc2F)cc1.

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

The InChIKey is PJGQWASYXLLCFD-AKJBCIBTSA-N. The full InChI is InChI=1S/C26H22BrFN2O2/c1-32-18-9-6-15(7-10-18)16-12-23-25(24(31)13-16)26(19-14-17(27)8-11-20(19)28)30-22-5-3-2-4-21(22)29-23/h2-11,14,16,26,29-30H,12-13H2,1H3/t16-,26-/m1/s1.

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

(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 493.38 g/mol, XLogP of 6.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-(4-methoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 27125188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).