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

C26H19Cl2N3O6 — CID 100808169

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

3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide (PubChem CID 100808169) has the molecular formula C26H19Cl2N3O6 and a molecular weight of 540.36 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide
• PubChem CID: 100808169
• Molecular Formula: C26H19Cl2N3O6
• Molecular Weight: 540.36 g/mol
• Exact Mass: 539.07
• IUPAC Name: 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide
• SMILES: O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C26H19Cl2N3O6/c27-19-7-4-13(9-20(19)28)24(33)29(11-21(32)12-2-1-3-14(8-12)31(36)37)30-25(34)22-15-5-6-16(18-10-17(15)18)23(22)26(30)35/h1-9,15-18,22-23H,10-11H2/t15-,16-,17-,18+,22-,23+/m1/s1
• InChIKey: WSKQVVGNMZFBIX-TZQJRMFESA-N
• XLogP: 4.19
• TPSA: 117.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.36
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide (CID 100808169) is 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide is O=C(CN(C(=O)c1ccc(Cl)c(Cl)c1)N1C(=O)[C@@H]2[C@@H]3C=C[C@H]([C@@H]4C[C@H]34)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1.

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

The InChIKey is WSKQVVGNMZFBIX-TZQJRMFESA-N. The full InChI is InChI=1S/C26H19Cl2N3O6/c27-19-7-4-13(9-20(19)28)24(33)29(11-21(32)12-2-1-3-14(8-12)31(36)37)30-25(34)22-15-5-6-16(18-10-17(15)18)23(22)26(30)35/h1-9,15-18,22-23H,10-11H2/t15-,16-,17-,18+,22-,23+/m1/s1.

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

3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide has a molecular weight of 540.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1R,2S,6R,7R,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-[2-(3-nitrophenyl)-2-oxoethyl]benzamide is sourced from PubChem (CID 100808169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).