(6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C31H25N3O2 — CID 1369244

About (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1369244) has the molecular formula C31H25N3O2 and a molecular weight of 471.56 g/mol. Its IUPAC name is (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1369244
• Molecular Formula: C31H25N3O2
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.19
• IUPAC Name: (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2
• InChI: InChI=1S/C31H25N3O2/c35-28-18-24(20-8-3-1-4-9-20)17-27-29(28)30(23-12-7-15-32-19-23)34-25-14-13-22(16-26(25)33-27)31(36)21-10-5-2-6-11-21/h1-16,19,24,30,33-34H,17-18H2/t24-,30-/m1/s1
• InChIKey: ROYPHJDDHJOVRQ-AYWVHJORSA-N
• XLogP: 6.29
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1369244) is (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccccc2)CC2=C1[C@@H](c1cccnc1)Nc1ccc(C(=O)c3ccccc3)cc1N2.

What is the InChIKey of (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is ROYPHJDDHJOVRQ-AYWVHJORSA-N. The full InChI is InChI=1S/C31H25N3O2/c35-28-18-24(20-8-3-1-4-9-20)17-27-29(28)30(23-12-7-15-32-19-23)34-25-14-13-22(16-26(25)33-27)31(36)21-10-5-2-6-11-21/h1-16,19,24,30,33-34H,17-18H2/t24-,30-/m1/s1.

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

(6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 471.56 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-2-benzoyl-9-phenyl-6-pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1369244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).