2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C22H19FIN3O3 — CID 146051748

About 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 146051748) has the molecular formula C22H19FIN3O3 and a molecular weight of 519.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• PubChem CID: 146051748
• Molecular Formula: C22H19FIN3O3
• Molecular Weight: 519.31 g/mol
• Exact Mass: 519.05
• IUPAC Name: 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
• SMILES: COc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2ccc(F)cc2)cc1.[I-]
• InChI: InChI=1S/C22H18FN3O3.HI/c1-29-18-11-7-16(8-12-18)24-22(28)21-19-4-2-3-13-25(19)14-20(27)26(21)17-9-5-15(23)6-10-17;/h2-13,21H,14H2,1H3;1H
• InChIKey: VTTXDERHWIHRFO-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.31
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The IUPAC name of 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 146051748) is 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

What is the SMILES notation for 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The canonical SMILES for 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is COc1ccc(NC(=O)C2c3cccc[n+]3CC(=O)N2c2ccc(F)cc2)cc1.[I-].

What is the InChIKey of 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

The InChIKey is VTTXDERHWIHRFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O3.HI/c1-29-18-11-7-16(8-12-18)24-22(28)21-19-4-2-3-13-25(19)14-20(27)26(21)17-9-5-15(23)6-10-17;/h2-13,21H,14H2,1H3;1H.

What are the key properties of 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?

2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 519.31 g/mol, XLogP of -0.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-N-(4-methoxyphenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 146051748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).