N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide

C24H19ClIN3O4 — CID 126412341

About N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide

N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide (PubChem CID 126412341) has the molecular formula C24H19ClIN3O4 and a molecular weight of 575.79 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide
• PubChem CID: 126412341
• Molecular Formula: C24H19ClIN3O4
• Molecular Weight: 575.79 g/mol
• Exact Mass: 575.01
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide
• SMILES: O=C(COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1I)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C24H19ClIN3O4/c25-16-4-6-17(7-5-16)28-20(30)12-33-19-8-1-13(9-18(19)26)11-27-29-23(31)21-14-2-3-15(10-14)22(21)24(29)32/h1-9,11,14-15,21-22H,10,12H2,(H,28,30)/t14-,15-,21-,22+/m0/s1
• InChIKey: WFTPICNQYBDPTE-YKTUVVHCSA-N
• XLogP: 4.10
• TPSA: 88.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.79
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide (CID 126412341) is N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide.

What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide?

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide is O=C(COc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1I)Nc1ccc(Cl)cc1.

What is the InChIKey of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide?

The InChIKey is WFTPICNQYBDPTE-YKTUVVHCSA-N. The full InChI is InChI=1S/C24H19ClIN3O4/c25-16-4-6-17(7-5-16)28-20(30)12-33-19-8-1-13(9-18(19)26)11-27-29-23(31)21-14-2-3-15(10-14)22(21)24(29)32/h1-9,11,14-15,21-22H,10,12H2,(H,28,30)/t14-,15-,21-,22+/m0/s1.

What are the key properties of N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide?

N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide has a molecular weight of 575.79 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodophenoxy]acetamide is sourced from PubChem (CID 126412341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).