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

C26H21Br2ClN2O3 — CID 19646588

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

4-bromo-N-(4-bromo-3-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (PubChem CID 19646588) has the molecular formula C26H21Br2ClN2O3 and a molecular weight of 604.73 g/mol. Its IUPAC name is 4-bromo-N-(4-bromo-3-chloro-2-methylphenyl)-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-(4-bromo-3-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
• PubChem CID: 19646588
• Molecular Formula: C26H21Br2ClN2O3
• Molecular Weight: 604.73 g/mol
• Exact Mass: 601.96
• IUPAC Name: 4-bromo-N-(4-bromo-3-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
• SMILES: Cc1c(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccc(Br)cc2)ccc(Br)c1Cl
• InChI: InChI=1S/C26H21Br2ClN2O3/c1-12-20(9-8-19(28)23(12)29)30(24(32)13-2-4-14(27)5-3-13)11-31-25(33)21-15-6-7-16(18-10-17(15)18)22(21)26(31)34/h2-9,15-18,21-22H,10-11H2,1H3
• InChIKey: GMHZVBKUXLCXNB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	5.83
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-(4-bromo-3-chloro-2-methylphenyl)-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-(4-bromo-3-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (CID 19646588) is 4-bromo-N-(4-bromo-3-chloro-2-methylphenyl)-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-(4-bromo-3-chloro-2-methylphenyl)-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-(4-bromo-3-chloro-2-methylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is Cc1c(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccc(Br)cc2)ccc(Br)c1Cl.

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

The InChIKey is GMHZVBKUXLCXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Br2ClN2O3/c1-12-20(9-8-19(28)23(12)29)30(24(32)13-2-4-14(27)5-3-13)11-31-25(33)21-15-6-7-16(18-10-17(15)18)22(21)26(31)34/h2-9,15-18,21-22H,10-11H2,1H3.

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

4-bromo-N-(4-bromo-3-chloro-2-methylphenyl)-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 604.73 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(4-bromo-3-chloro-2-methylphenyl)-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 19646588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).