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

C27H24BrN3O5 — CID 19646544

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

N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide (PubChem CID 19646544) has the molecular formula C27H24BrN3O5 and a molecular weight of 550.41 g/mol. Its IUPAC name is N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide
• PubChem CID: 19646544
• Molecular Formula: C27H24BrN3O5
• Molecular Weight: 550.41 g/mol
• Exact Mass: 549.09
• IUPAC Name: N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide
• SMILES: Cc1cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2[N+](=O)[O-])cc(C)c1Br
• InChI: InChI=1S/C27H24BrN3O5/c1-13-9-15(10-14(2)24(13)28)29(25(32)18-5-3-4-6-21(18)31(35)36)12-30-26(33)22-16-7-8-17(20-11-19(16)20)23(22)27(30)34/h3-10,16-17,19-20,22-23H,11-12H2,1-2H3
• InChIKey: BXHXQPKSZQSVGH-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 100.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.41
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide (CID 19646544) is N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide.

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

The canonical SMILES for N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide is Cc1cc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccccc2[N+](=O)[O-])cc(C)c1Br.

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

The InChIKey is BXHXQPKSZQSVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrN3O5/c1-13-9-15(10-14(2)24(13)28)29(25(32)18-5-3-4-6-21(18)31(35)36)12-30-26(33)22-16-7-8-17(20-11-19(16)20)23(22)27(30)34/h3-10,16-17,19-20,22-23H,11-12H2,1-2H3.

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

N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide has a molecular weight of 550.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3,5-dimethylphenyl)-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 19646544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).