(6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C25H21ClN2O2 — CID 1044353

About (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

(6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1044353) has the molecular formula C25H21ClN2O2 and a molecular weight of 416.91 g/mol. Its IUPAC name is (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1044353
• Molecular Formula: C25H21ClN2O2
• Molecular Weight: 416.91 g/mol
• Exact Mass: 416.13
• IUPAC Name: (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccccc1N2
• InChI: InChI=1S/C25H21ClN2O2/c26-19-9-2-1-8-18(19)16-13-22-24(23(30)14-16)25(15-6-5-7-17(29)12-15)28-21-11-4-3-10-20(21)27-22/h1-12,16,25,27-29H,13-14H2/t16-,25-/m1/s1
• InChIKey: JKVJQKRPPZDIJP-PUAOIOHZSA-N
• XLogP: 6.03
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.91
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1044353) is (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@H](c2ccccc2Cl)CC2=C1[C@@H](c1cccc(O)c1)Nc1ccccc1N2.

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

The InChIKey is JKVJQKRPPZDIJP-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H21ClN2O2/c26-19-9-2-1-8-18(19)16-13-22-24(23(30)14-16)25(15-6-5-7-17(29)12-15)28-21-11-4-3-10-20(21)27-22/h1-12,16,25,27-29H,13-14H2/t16-,25-/m1/s1.

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

(6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 416.91 g/mol, XLogP of 6.03, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,9R)-9-(2-chlorophenyl)-6-(3-hydroxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1044353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).