5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C33H28N2O3 — CID 3997015

About 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 3997015) has the molecular formula C33H28N2O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

• Compound Name: 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• PubChem CID: 3997015
• Molecular Formula: C33H28N2O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.21
• IUPAC Name: 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
• SMILES: COc1cccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1
• InChI: InChI=1S/C33H28N2O3/c1-38-26-16-10-15-24(19-26)32-31-28(20-25(21-30(31)36)22-11-4-2-5-12-22)34-27-17-8-9-18-29(27)35(32)33(37)23-13-6-3-7-14-23/h2-19,25,32,34H,20-21H2,1H3
• InChIKey: XBGAEYDVQOIAHE-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The IUPAC name of 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 3997015) is 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

What is the SMILES notation for 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The canonical SMILES for 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1cccc(C2C3=C(CC(c4ccccc4)CC3=O)Nc3ccccc3N2C(=O)c2ccccc2)c1.

What is the InChIKey of 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

The InChIKey is XBGAEYDVQOIAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O3/c1-38-26-16-10-15-24(19-26)32-31-28(20-25(21-30(31)36)22-11-4-2-5-12-22)34-27-17-8-9-18-29(27)35(32)33(37)23-13-6-3-7-14-23/h2-19,25,32,34H,20-21H2,1H3.

What are the key properties of 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?

5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 500.60 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzoyl-6-(3-methoxyphenyl)-9-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 3997015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).