4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide

C27H23ClN2O4 — CID 124716876

About 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide

4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide (PubChem CID 124716876) has the molecular formula C27H23ClN2O4 and a molecular weight of 474.94 g/mol. Its IUPAC name is 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
• PubChem CID: 124716876
• Molecular Formula: C27H23ClN2O4
• Molecular Weight: 474.94 g/mol
• Exact Mass: 474.13
• IUPAC Name: 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide
• SMILES: Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1
• InChI: InChI=1S/C27H23ClN2O4/c1-14-2-4-15(5-3-14)22(31)13-29(25(32)16-6-8-17(28)9-7-16)30-26(33)23-18-10-11-19(21-12-20(18)21)24(23)27(30)34/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19-,20-,21+,23-,24+/m0/s1
• InChIKey: UVBJHFDFVYTVDW-PYSZQBSGSA-N
• XLogP: 3.94
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.94
LogP ≤ 5	3.94
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-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide?

The IUPAC name of 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide (CID 124716876) is 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide.

What is the SMILES notation for 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide?

The canonical SMILES for 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide is Cc1ccc(C(=O)CN(C(=O)c2ccc(Cl)cc2)N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]5C[C@H]45)[C@@H]3C2=O)cc1.

What is the InChIKey of 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide?

The InChIKey is UVBJHFDFVYTVDW-PYSZQBSGSA-N. The full InChI is InChI=1S/C27H23ClN2O4/c1-14-2-4-15(5-3-14)22(31)13-29(25(32)16-6-8-17(28)9-7-16)30-26(33)23-18-10-11-19(21-12-20(18)21)24(23)27(30)34/h2-11,18-21,23-24H,12-13H2,1H3/t18-,19-,20-,21+,23-,24+/m0/s1.

What are the key properties of 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide?

4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide has a molecular weight of 474.94 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1S,2R,6S,7S,8R,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(4-methylphenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 124716876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).