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

C28H21BrN2O4 — CID 3743302

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

13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 3743302) has the molecular formula C28H21BrN2O4 and a molecular weight of 529.39 g/mol. Its IUPAC name is 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 3743302
• Molecular Formula: C28H21BrN2O4
• Molecular Weight: 529.39 g/mol
• Exact Mass: 528.07
• IUPAC Name: 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-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(c4ccc(Br)cc4)C(=O)C3C3C=Cc4ccccc4N32)cc1
• InChI: InChI=1S/C28H21BrN2O4/c1-35-20-13-6-17(7-14-20)26(32)25-24-23(22-15-8-16-4-2-3-5-21(16)31(22)25)27(33)30(28(24)34)19-11-9-18(29)10-12-19/h2-15,22-25H,1H3
• InChIKey: DPIILNZNFWKIJH-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.39
LogP ≤ 5	4.73
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 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 3743302) is 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-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 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-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(c4ccc(Br)cc4)C(=O)C3C3C=Cc4ccccc4N32)cc1.

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

The InChIKey is DPIILNZNFWKIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrN2O4/c1-35-20-13-6-17(7-14-20)26(32)25-24-23(22-15-8-16-4-2-3-5-21(16)31(22)25)27(33)30(28(24)34)19-11-9-18(29)10-12-19/h2-15,22-25H,1H3.

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

13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 529.39 g/mol, XLogP of 4.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-bromophenyl)-16-(4-methoxybenzoyl)-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 3743302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).