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

C26H21BrCl2N2O3 — CID 19646516

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

N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (PubChem CID 19646516) has the molecular formula C26H21BrCl2N2O3 and a molecular weight of 560.28 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
• PubChem CID: 19646516
• Molecular Formula: C26H21BrCl2N2O3
• Molecular Weight: 560.28 g/mol
• Exact Mass: 558.01
• IUPAC Name: N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide
• SMILES: Cc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H21BrCl2N2O3/c1-12-8-13(27)2-7-21(12)30(24(32)17-4-3-14(28)9-20(17)29)11-31-25(33)22-15-5-6-16(19-10-18(15)19)23(22)26(31)34/h2-9,15-16,18-19,22-23H,10-11H2,1H3
• InChIKey: HWMKWEHOYJDTPI-UHFFFAOYSA-N
• XLogP: 5.72
• 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	560.28
LogP ≤ 5	5.72
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 N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?

The IUPAC name of N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide (CID 19646516) is N-(4-bromo-2-methylphenyl)-2,4-dichloro-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 N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide?

The canonical SMILES for N-(4-bromo-2-methylphenyl)-2,4-dichloro-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]benzamide is Cc1cc(Br)ccc1N(CN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is HWMKWEHOYJDTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrCl2N2O3/c1-12-8-13(27)2-7-21(12)30(24(32)17-4-3-14(28)9-20(17)29)11-31-25(33)22-15-5-6-16(19-10-18(15)19)23(22)26(31)34/h2-9,15-16,18-19,22-23H,10-11H2,1H3.

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

N-(4-bromo-2-methylphenyl)-2,4-dichloro-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 560.28 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-2-methylphenyl)-2,4-dichloro-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 19646516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).