N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide

C25H21ClN2O4 — CID 124714036

About N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide

N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide (PubChem CID 124714036) has the molecular formula C25H21ClN2O4 and a molecular weight of 448.91 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
• PubChem CID: 124714036
• Molecular Formula: C25H21ClN2O4
• Molecular Weight: 448.91 g/mol
• Exact Mass: 448.12
• IUPAC Name: N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide
• SMILES: O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1
• InChI: InChI=1S/C25H21ClN2O4/c26-19-3-1-2-4-20(19)32-14-7-5-13(6-8-14)27-21(29)12-28-24(30)22-15-9-10-16(18-11-17(15)18)23(22)25(28)31/h1-10,15-18,22-23H,11-12H2,(H,27,29)/t15-,16-,17-,18-,22-,23+/m0/s1
• InChIKey: IXBZREXZFWNDMJ-BJFYZAGBSA-N
• XLogP: 4.12
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.91
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
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 N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide?

The IUPAC name of N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide (CID 124714036) is N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide.

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

The canonical SMILES for N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide is O=C(CN1C(=O)[C@@H]2[C@H]3C=C[C@@H]([C@@H]4C[C@@H]34)[C@@H]2C1=O)Nc1ccc(Oc2ccccc2Cl)cc1.

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

The InChIKey is IXBZREXZFWNDMJ-BJFYZAGBSA-N. The full InChI is InChI=1S/C25H21ClN2O4/c26-19-3-1-2-4-20(19)32-14-7-5-13(6-8-14)27-21(29)12-28-24(30)22-15-9-10-16(18-11-17(15)18)23(22)25(28)31/h1-10,15-18,22-23H,11-12H2,(H,27,29)/t15-,16-,17-,18-,22-,23+/m0/s1.

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

N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide has a molecular weight of 448.91 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-chlorophenoxy)phenyl]-2-[(1S,2S,6R,7S,8R,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]acetamide is sourced from PubChem (CID 124714036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).