(6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C30H29ClN2O4 — CID 44592743

About (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

(6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 44592743) has the molecular formula C30H29ClN2O4 and a molecular weight of 517.03 g/mol. Its IUPAC name is (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 44592743
• Molecular Formula: C30H29ClN2O4
• Molecular Weight: 517.03 g/mol
• Exact Mass: 516.18
• IUPAC Name: (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1Cl
• InChI: InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1
• InChIKey: VZBRCRRODKYBEF-LJAQVGFWSA-N
• XLogP: 6.79
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.03
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 44592743) is (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is CC(=O)N1c2cccc(O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccccc2)cc1Cl.

What is the InChIKey of (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is VZBRCRRODKYBEF-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H29ClN2O4/c1-18(34)33-24-10-7-11-25(35)28(24)32-23-15-30(2,3)16-26(36)27(23)29(33)21-13-12-20(14-22(21)31)37-17-19-8-5-4-6-9-19/h4-14,29,32,35H,15-17H2,1-3H3/t29-/m0/s1.

What are the key properties of (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

(6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 517.03 g/mol, XLogP of 6.79, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-5-acetyl-6-(2-chloro-4-phenylmethoxyphenyl)-1-hydroxy-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 44592743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).