3,4-dichloro-N-[(1R,2S,6R,7R,8S,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

C27H22Cl2N2O4 — CID 98107099

About 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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

3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 98107099) has the molecular formula C27H22Cl2N2O4 and a molecular weight of 509.39 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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: 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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: 98107099
• Molecular Formula: C27H22Cl2N2O4
• Molecular Weight: 509.39 g/mol
• Exact Mass: 508.10
• IUPAC Name: 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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)c(Cl)c2)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/C27H22Cl2N2O4/c1-13-2-4-14(5-3-13)22(32)12-30(25(33)15-6-9-20(28)21(29)10-15)31-26(34)23-16-7-8-17(19-11-18(16)19)24(23)27(31)35/h2-10,16-19,23-24H,11-12H2,1H3/t16-,17-,18-,19-,23-,24+/m1/s1
• InChIKey: OWCWMOYRZUFRIP-MEAHRRIZSA-N
• XLogP: 4.60
• TPSA: 74.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	4.60
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 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 98107099) is 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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)c(Cl)c2)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 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 OWCWMOYRZUFRIP-MEAHRRIZSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4/c1-13-2-4-14(5-3-13)22(32)12-30(25(33)15-6-9-20(28)21(29)10-15)31-26(34)23-16-7-8-17(19-11-18(16)19)24(23)27(31)35/h2-10,16-19,23-24H,11-12H2,1H3/t16-,17-,18-,19-,23-,24+/m1/s1.

What are the key properties of 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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?

3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 509.39 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R,2S,6R,7R,8S,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 98107099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).