2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

C24H24FI2N3O2 — CID 22265254

About 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone

2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (PubChem CID 22265254) has the molecular formula C24H24FI2N3O2 and a molecular weight of 659.28 g/mol. Its IUPAC name is 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• PubChem CID: 22265254
• Molecular Formula: C24H24FI2N3O2
• Molecular Weight: 659.28 g/mol
• Exact Mass: 658.99
• IUPAC Name: 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone
• SMILES: CC1CN(C(=O)COc2c(I)cc(I)c3cccnc23)C(C)CN1Cc1ccc(F)cc1
• InChI: InChI=1S/C24H24FI2N3O2/c1-15-12-30(16(2)11-29(15)13-17-5-7-18(25)8-6-17)22(31)14-32-24-21(27)10-20(26)19-4-3-9-28-23(19)24/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: DSXJGVRCMIIKTR-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.28
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The IUPAC name of 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone (CID 22265254) is 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone.

What is the SMILES notation for 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The canonical SMILES for 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is CC1CN(C(=O)COc2c(I)cc(I)c3cccnc23)C(C)CN1Cc1ccc(F)cc1.

What is the InChIKey of 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

The InChIKey is DSXJGVRCMIIKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FI2N3O2/c1-15-12-30(16(2)11-29(15)13-17-5-7-18(25)8-6-17)22(31)14-32-24-21(27)10-20(26)19-4-3-9-28-23(19)24/h3-10,15-16H,11-14H2,1-2H3.

What are the key properties of 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone?

2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone has a molecular weight of 659.28 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,7-diiodoquinolin-8-yl)oxy-1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 22265254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).