5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

C36H34N2O4 — CID 4197946

About 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 4197946) has the molecular formula C36H34N2O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 4197946
• Molecular Formula: C36H34N2O4
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.25
• IUPAC Name: 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OCc1ccccc1
• InChI: InChI=1S/C36H34N2O4/c1-36(2)21-28-33(30(39)22-36)34(26-18-19-31(41-3)32(20-26)42-23-24-12-6-4-7-13-24)38(29-17-11-10-16-27(29)37-28)35(40)25-14-8-5-9-15-25/h4-20,34,37H,21-23H2,1-3H3
• InChIKey: CGDUXDLEDDTQSJ-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 4197946) is 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is COc1ccc(C2C3=C(CC(C)(C)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)cc1OCc1ccccc1.

What is the InChIKey of 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

The InChIKey is CGDUXDLEDDTQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O4/c1-36(2)21-28-33(30(39)22-36)34(26-18-19-31(41-3)32(20-26)42-23-24-12-6-4-7-13-24)38(29-17-11-10-16-27(29)37-28)35(40)25-14-8-5-9-15-25/h4-20,34,37H,21-23H2,1-3H3.

What are the key properties of 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?

5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 558.68 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-6-(4-methoxy-3-phenylmethoxyphenyl)-9,9-dimethyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 4197946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).