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

C25H21FIN3O5 — CID 126410435

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

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (PubChem CID 126410435) has the molecular formula C25H21FIN3O5 and a molecular weight of 589.36 g/mol. Its IUPAC name is 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• PubChem CID: 126410435
• Molecular Formula: C25H21FIN3O5
• Molecular Weight: 589.36 g/mol
• Exact Mass: 589.05
• IUPAC Name: 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide
• SMILES: COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C25H21FIN3O5/c1-34-19-9-13(11-28-30-24(32)21-14-6-7-15(10-14)22(21)25(30)33)8-17(27)23(19)35-12-20(31)29-18-5-3-2-4-16(18)26/h2-9,11,14-15,21-22H,10,12H2,1H3,(H,29,31)/t14-,15-,21-,22+/m0/s1
• InChIKey: PQJIWGPNKBFWFR-YKTUVVHCSA-N
• XLogP: 3.60
• TPSA: 97.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.36
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide (CID 126410435) is 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide.

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

The canonical SMILES for 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is COc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(I)c1OCC(=O)Nc1ccccc1F.

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

The InChIKey is PQJIWGPNKBFWFR-YKTUVVHCSA-N. The full InChI is InChI=1S/C25H21FIN3O5/c1-34-19-9-13(11-28-30-24(32)21-14-6-7-15(10-14)22(21)25(30)33)8-17(27)23(19)35-12-20(31)29-18-5-3-2-4-16(18)26/h2-9,11,14-15,21-22H,10,12H2,1H3,(H,29,31)/t14-,15-,21-,22+/m0/s1.

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

2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide has a molecular weight of 589.36 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]iminomethyl]-2-iodo-6-methoxyphenoxy]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 126410435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).