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

C25H20BrFN2O — CID 7093351

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

(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7093351) has the molecular formula C25H20BrFN2O and a molecular weight of 463.35 g/mol. Its IUPAC name is (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-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-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 7093351
• Molecular Formula: C25H20BrFN2O
• Molecular Weight: 463.35 g/mol
• Exact Mass: 462.07
• IUPAC Name: (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(Br)ccc1F)Nc1ccccc1N2
• InChI: InChI=1S/C25H20BrFN2O/c26-17-10-11-19(27)18(14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2/t16-,25-/m1/s1
• InChIKey: GPIAWUMRTMLNLL-PUAOIOHZSA-N
• XLogP: 6.57
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.35
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-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-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7093351) is (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-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-phenyl-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-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cc(Br)ccc1F)Nc1ccccc1N2.

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

The InChIKey is GPIAWUMRTMLNLL-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H20BrFN2O/c26-17-10-11-19(27)18(14-17)25-24-22(28-20-8-4-5-9-21(20)29-25)12-16(13-23(24)30)15-6-2-1-3-7-15/h1-11,14,16,25,28-29H,12-13H2/t16-,25-/m1/s1.

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

(6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 463.35 g/mol, XLogP of 6.57, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-6-(5-bromo-2-fluorophenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7093351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).