8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C32H28N2O4 — CID 11839320

About 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 11839320) has the molecular formula C32H28N2O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

• Compound Name: 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
• PubChem CID: 11839320
• Molecular Formula: C32H28N2O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.20
• IUPAC Name: 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
• SMILES: COc1ccc(C23CC(C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)C3Oc2ccccc2)cc1
• InChI: InChI=1S/C32H28N2O4/c1-22-21-32(24-17-19-25(37-2)20-18-24)29(38-26-13-7-4-8-14-26)31(36)34(32)28-16-10-9-15-27(28)33(22)30(35)23-11-5-3-6-12-23/h3-20,22,29H,21H2,1-2H3
• InChIKey: QNNPWEDMPNNKMV-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 59.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?

The IUPAC name of 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 11839320) is 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

What is the SMILES notation for 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?

The canonical SMILES for 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is COc1ccc(C23CC(C)N(C(=O)c4ccccc4)c4ccccc4N2C(=O)C3Oc2ccccc2)cc1.

What is the InChIKey of 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?

The InChIKey is QNNPWEDMPNNKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O4/c1-22-21-32(24-17-19-25(37-2)20-18-24)29(38-26-13-7-4-8-14-26)31(36)34(32)28-16-10-9-15-27(28)33(22)30(35)23-11-5-3-6-12-23/h3-20,22,29H,21H2,1-2H3.

What are the key properties of 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?

8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 504.59 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 11839320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).