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

C31H26BrClN2O4 — CID 3941898

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

16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (PubChem CID 3941898) has the molecular formula C31H26BrClN2O4 and a molecular weight of 605.92 g/mol. Its IUPAC name is 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione.

Molecular Properties

• Compound Name: 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• PubChem CID: 3941898
• Molecular Formula: C31H26BrClN2O4
• Molecular Weight: 605.92 g/mol
• Exact Mass: 604.08
• IUPAC Name: 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione
• SMILES: CCCCOc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Br)cc2)N2c4cc(Cl)ccc4C=CC32)cc1
• InChI: InChI=1S/C31H26BrClN2O4/c1-2-3-16-39-23-13-11-22(12-14-23)34-30(37)26-24-15-7-18-6-10-21(33)17-25(18)35(24)28(27(26)31(34)38)29(36)19-4-8-20(32)9-5-19/h4-15,17,24,26-28H,2-3,16H2,1H3
• InChIKey: YPBFPUNOCBIGAH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.92
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The IUPAC name of 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione (CID 3941898) is 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-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-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione?

The canonical SMILES for 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is CCCCOc1ccc(N2C(=O)C3C(C2=O)C(C(=O)c2ccc(Br)cc2)N2c4cc(Cl)ccc4C=CC32)cc1.

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

The InChIKey is YPBFPUNOCBIGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BrClN2O4/c1-2-3-16-39-23-13-11-22(12-14-23)34-30(37)26-24-15-7-18-6-10-21(33)17-25(18)35(24)28(27(26)31(34)38)29(36)19-4-8-20(32)9-5-19/h4-15,17,24,26-28H,2-3,16H2,1H3.

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

16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione has a molecular weight of 605.92 g/mol, XLogP of 6.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-bromobenzoyl)-13-(4-butoxyphenyl)-4-chloro-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-12,14-dione is sourced from PubChem (CID 3941898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).