(6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H27FN2O2 — CID 51464397

About (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 51464397) has the molecular formula C33H27FN2O2 and a molecular weight of 502.59 g/mol. Its IUPAC name is (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 51464397
• Molecular Formula: C33H27FN2O2
• Molecular Weight: 502.59 g/mol
• Exact Mass: 502.21
• IUPAC Name: (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc(F)c2)cc1
• InChI: InChI=1S/C33H27FN2O2/c1-21-14-16-22(17-15-21)25-19-28-31(30(37)20-25)32(24-10-7-11-26(34)18-24)36(29-13-6-5-12-27(29)35-28)33(38)23-8-3-2-4-9-23/h2-18,25,32,35H,19-20H2,1H3/t25-,32-/m1/s1
• InChIKey: PXFLDFFHZYJPMO-NLGDKJDOSA-N
• XLogP: 7.35
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.59
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 51464397) is (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)c2ccccc2)[C@@H]3c2cccc(F)c2)cc1.

What is the InChIKey of (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is PXFLDFFHZYJPMO-NLGDKJDOSA-N. The full InChI is InChI=1S/C33H27FN2O2/c1-21-14-16-22(17-15-21)25-19-28-31(30(37)20-25)32(24-10-7-11-26(34)18-24)36(29-13-6-5-12-27(29)35-28)33(38)23-8-3-2-4-9-23/h2-18,25,32,35H,19-20H2,1H3/t25-,32-/m1/s1.

What are the key properties of (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

(6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 502.59 g/mol, XLogP of 7.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-5-benzoyl-6-(3-fluorophenyl)-9-(4-methylphenyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 51464397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).