4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide

C27H25BrN2O3 — CID 19646298

About 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide

4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (PubChem CID 19646298) has the molecular formula C27H25BrN2O3 and a molecular weight of 505.41 g/mol. Its IUPAC name is 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
• PubChem CID: 19646298
• Molecular Formula: C27H25BrN2O3
• Molecular Weight: 505.41 g/mol
• Exact Mass: 504.10
• IUPAC Name: 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
• SMILES: Cc1cccc(C)c1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H25BrN2O3/c1-14-4-3-5-15(2)24(14)29(25(31)16-6-8-17(28)9-7-16)13-30-26(32)22-18-10-11-19(21-12-20(18)21)23(22)27(30)33/h3-11,18-23H,12-13H2,1-2H3
• InChIKey: QWUHXBVWDIEYTQ-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.41
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?

The IUPAC name of 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (CID 19646298) is 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.

What is the SMILES notation for 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?

The canonical SMILES for 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is Cc1cccc(C)c1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Br)cc1.

What is the InChIKey of 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?

The InChIKey is QWUHXBVWDIEYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O3/c1-14-4-3-5-15(2)24(14)29(25(31)16-6-8-17(28)9-7-16)13-30-26(32)22-18-10-11-19(21-12-20(18)21)23(22)27(30)33/h3-11,18-23H,12-13H2,1-2H3.

What are the key properties of 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?

4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide has a molecular weight of 505.41 g/mol, XLogP of 4.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(2,6-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is sourced from PubChem (CID 19646298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).