14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

C29H22ClN3O4 — CID 3847485

About 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide

14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (PubChem CID 3847485) has the molecular formula C29H22ClN3O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

Molecular Properties

• Compound Name: 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• PubChem CID: 3847485
• Molecular Formula: C29H22ClN3O4
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.13
• IUPAC Name: 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide
• SMILES: CC(=O)c1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)Nc2ccc(Cl)cc2)cc1
• InChI: InChI=1S/C29H22ClN3O4/c1-16(34)17-6-12-21(13-7-17)33-28(36)23-24(29(33)37)26(27(35)31-20-10-8-19(30)9-11-20)32-15-14-18-4-2-3-5-22(18)25(23)32/h2-15,23-26H,1H3,(H,31,35)
• InChIKey: HSLQSUSSRCHAPT-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The IUPAC name of 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide (CID 3847485) is 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide.

What is the SMILES notation for 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The canonical SMILES for 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is CC(=O)c1ccc(N2C(=O)C3C(C2=O)C2c4ccccc4C=CN2C3C(=O)Nc2ccc(Cl)cc2)cc1.

What is the InChIKey of 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

The InChIKey is HSLQSUSSRCHAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN3O4/c1-16(34)17-6-12-21(13-7-17)33-28(36)23-24(29(33)37)26(27(35)31-20-10-8-19(30)9-11-20)32-15-14-18-4-2-3-5-22(18)25(23)32/h2-15,23-26H,1H3,(H,31,35).

What are the key properties of 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide?

14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide has a molecular weight of 511.97 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(4-acetylphenyl)-N-(4-chlorophenyl)-13,15-dioxo-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-11-carboxamide is sourced from PubChem (CID 3847485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).