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

C28H27ClN2O4 — CID 1119579

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

(6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 1119579) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 1119579
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC
• InChI: InChI=1S/C28H27ClN2O4/c1-33-24-13-12-19(27(34-2)28(24)35-3)26-25-22(30-20-6-4-5-7-21(20)31-26)14-17(15-23(25)32)16-8-10-18(29)11-9-16/h4-13,17,26,30-31H,14-15H2,1-3H3/t17-,26+/m0/s1
• InChIKey: BIJGBXKJZPATLT-MRDQGFSESA-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 (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 1119579) is (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

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

The canonical SMILES for (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(Cl)cc2)C3)c(OC)c1OC.

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

The InChIKey is BIJGBXKJZPATLT-MRDQGFSESA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-33-24-13-12-19(27(34-2)28(24)35-3)26-25-22(30-20-6-4-5-7-21(20)31-26)14-17(15-23(25)32)16-8-10-18(29)11-9-16/h4-13,17,26,30-31H,14-15H2,1-3H3/t17-,26+/m0/s1.

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

(6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-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 (6R,9S)-9-(4-chlorophenyl)-6-(2,3,4-trimethoxyphenyl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 1119579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).