16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

C28H20BrFN2O4 — CID 3294031

About 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione

16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 3294031) has the molecular formula C28H20BrFN2O4 and a molecular weight of 547.38 g/mol. Its IUPAC name is 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 3294031
• Molecular Formula: C28H20BrFN2O4
• Molecular Weight: 547.38 g/mol
• Exact Mass: 546.06
• IUPAC Name: 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: COc1ccc(C(=O)C2C3C(=O)N(c4cccc(F)c4)C(=O)C3C3C=Cc4ccccc4N32)cc1Br
• InChI: InChI=1S/C28H20BrFN2O4/c1-36-22-12-10-16(13-19(22)29)26(33)25-24-23(21-11-9-15-5-2-3-8-20(15)32(21)25)27(34)31(28(24)35)18-7-4-6-17(30)14-18/h2-14,21,23-25H,1H3
• InChIKey: XRICBSHPLVJRLD-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.38
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	0
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 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 3294031) is 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

What is the SMILES notation for 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is COc1ccc(C(=O)C2C3C(=O)N(c4cccc(F)c4)C(=O)C3C3C=Cc4ccccc4N32)cc1Br.

What is the InChIKey of 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The InChIKey is XRICBSHPLVJRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BrFN2O4/c1-36-22-12-10-16(13-19(22)29)26(33)25-24-23(21-11-9-15-5-2-3-8-20(15)32(21)25)27(34)31(28(24)35)18-7-4-6-17(30)14-18/h2-14,21,23-25H,1H3.

What are the key properties of 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 547.38 g/mol, XLogP of 4.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3-bromo-4-methoxybenzoyl)-13-(3-fluorophenyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 3294031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).