11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C28H20F3N3O4 — CID 4220452

About 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 4220452) has the molecular formula C28H20F3N3O4 and a molecular weight of 519.48 g/mol. Its IUPAC name is 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 4220452
• Molecular Formula: C28H20F3N3O4
• Molecular Weight: 519.48 g/mol
• Exact Mass: 519.14
• IUPAC Name: 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: COc1ccc(C(=O)C2C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C3C3c4ccccc4C=NN23)cc1
• InChI: InChI=1S/C28H20F3N3O4/c1-38-17-12-10-15(11-13-17)25(35)24-22-21(23-18-7-3-2-6-16(18)14-32-34(23)24)26(36)33(27(22)37)20-9-5-4-8-19(20)28(29,30)31/h2-14,21-24H,1H3
• InChIKey: PNPHXNPBIFDSSI-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 79.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.48
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 4220452) is 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is COc1ccc(C(=O)C2C3C(=O)N(c4ccccc4C(F)(F)F)C(=O)C3C3c4ccccc4C=NN23)cc1.

What is the InChIKey of 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is PNPHXNPBIFDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F3N3O4/c1-38-17-12-10-15(11-13-17)25(35)24-22-21(23-18-7-3-2-6-16(18)14-32-34(23)24)26(36)33(27(22)37)20-9-5-4-8-19(20)28(29,30)31/h2-14,21-24H,1H3.

What are the key properties of 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 519.48 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-methoxybenzoyl)-14-[2-(trifluoromethyl)phenyl]-9,10,14-triazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 4220452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).