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

C26H23BrN2O4 — CID 19646477

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

4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide (PubChem CID 19646477) has the molecular formula C26H23BrN2O4 and a molecular weight of 507.38 g/mol. Its IUPAC name is 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide
• PubChem CID: 19646477
• Molecular Formula: C26H23BrN2O4
• Molecular Weight: 507.38 g/mol
• Exact Mass: 506.08
• IUPAC Name: 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide
• SMILES: COc1cccc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccc(Br)cc2)c1
• InChI: InChI=1S/C26H23BrN2O4/c1-33-17-4-2-3-16(11-17)28(24(30)14-5-7-15(27)8-6-14)13-29-25(31)22-18-9-10-19(21-12-20(18)21)23(22)26(29)32/h2-11,18-23H,12-13H2,1H3
• InChIKey: FNXLIHXTSUILBH-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide?

The IUPAC name of 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide (CID 19646477) is 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide.

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

The canonical SMILES for 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide is COc1cccc(N(CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)C(=O)c2ccc(Br)cc2)c1.

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

The InChIKey is FNXLIHXTSUILBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O4/c1-33-17-4-2-3-16(11-17)28(24(30)14-5-7-15(27)8-6-14)13-29-25(31)22-18-9-10-19(21-12-20(18)21)23(22)26(29)32/h2-11,18-23H,12-13H2,1H3.

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

4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide has a molecular weight of 507.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)methyl]-N-(3-methoxyphenyl)benzamide is sourced from PubChem (CID 19646477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).