N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

C23H21FIN3O2 — CID 146051749

IUPACN-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
SMILESCc1cccc(C)c1NC(=O)C1c2cccc[n+]2CC(=O)N1c1ccc(F)cc1.[I-]
InChIInChI=1S/C23H20FN3O2.HI/c1-15-6-5-7-16(2)21(15)25-23(29)22-19-8-3-4-13-26(19)14-20(28)27(22)18-11-9-17(24)10-12-18;/h3-13,22H,14H2,1-2H3;1H
InChIKeyAGFOQWYWJWLDNQ-UHFFFAOYSA-N
MW517.34 g/mol
LogP0.46
Rot. Bonds3

About N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide

N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (PubChem CID 146051749) has the molecular formula C23H21FIN3O2 and a molecular weight of 517.34 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
PubChem CID146051749
Molecular FormulaC23H21FIN3O2
Molecular Weight517.34 g/mol
Exact Mass517.07
IUPAC NameN-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide
SMILESCc1cccc(C)c1NC(=O)C1c2cccc[n+]2CC(=O)N1c1ccc(F)cc1.[I-]
InChIInChI=1S/C23H20FN3O2.HI/c1-15-6-5-7-16(2)21(15)25-23(29)22-19-8-3-4-13-26(19)14-20(28)27(22)18-11-9-17(24)10-12-18;/h3-13,22H,14H2,1-2H3;1H
InChIKeyAGFOQWYWJWLDNQ-UHFFFAOYSA-N
XLogP0.46
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide (CID 146051749) is N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is Cc1cccc(C)c1NC(=O)C1c2cccc[n+]2CC(=O)N1c1ccc(F)cc1.[I-].
What is the InChIKey of N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
The InChIKey is AGFOQWYWJWLDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O2.HI/c1-15-6-5-7-16(2)21(15)25-23(29)22-19-8-3-4-13-26(19)14-20(28)27(22)18-11-9-17(24)10-12-18;/h3-13,22H,14H2,1-2H3;1H.
What are the key properties of N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide?
N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide has a molecular weight of 517.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-(4-fluorophenyl)-3-oxo-1,4-dihydropyrido[1,2-a]pyrazin-5-ium-1-carboxamide iodide is sourced from PubChem (CID 146051749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).