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

C28H27ClN2O4 — CID 2879822

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

9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2879822) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 2879822
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(OC)c1OC
• InChI: InChI=1S/C28H27ClN2O4/c1-33-24-14-18(15-25(34-2)28(24)35-3)27-26-22(30-20-6-4-5-7-21(20)31-27)12-17(13-23(26)32)16-8-10-19(29)11-9-16/h4-11,14-15,17,27,30-31H,12-13H2,1-3H3
• InChIKey: WRYDWHIBPUMGRL-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 68.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2879822) is 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1cc(C2Nc3ccccc3NC3=C2C(=O)CC(c2ccc(Cl)cc2)C3)cc(OC)c1OC.

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

The InChIKey is WRYDWHIBPUMGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-33-24-14-18(15-25(34-2)28(24)35-3)27-26-22(30-20-6-4-5-7-21(20)31-27)12-17(13-23(26)32)16-8-10-19(29)11-9-16/h4-11,14-15,17,27,30-31H,12-13H2,1-3H3.

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

9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 490.99 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-chlorophenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2879822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).