1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide

C22H25FN3O5+ — CID 87934519

IUPAC1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
SMILESCC(O)CNC(=O)C1=C(O)c2ncccc2[N+](CCCO)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H24FN3O5/c1-14(28)12-25-21(30)18-20(29)19-17(4-2-9-24-19)26(22(18)31,10-3-11-27)13-15-5-7-16(23)8-6-15/h2,4-9,14,27-28H,3,10-13H2,1H3,(H-,25,29,30,31)/p+1
InChIKeyAUQXCGKMRKCRIZ-UHFFFAOYSA-O
MW430.46 g/mol
LogP1.42
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide

1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide (PubChem CID 87934519) has the molecular formula C22H25FN3O5+ and a molecular weight of 430.46 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
PubChem CID87934519
Molecular FormulaC22H25FN3O5+
Molecular Weight430.46 g/mol
Exact Mass430.18
IUPAC Name1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide
SMILESCC(O)CNC(=O)C1=C(O)c2ncccc2[N+](CCCO)(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C22H24FN3O5/c1-14(28)12-25-21(30)18-20(29)19-17(4-2-9-24-19)26(22(18)31,10-3-11-27)13-15-5-7-16(23)8-6-15/h2,4-9,14,27-28H,3,10-13H2,1H3,(H-,25,29,30,31)/p+1
InChIKeyAUQXCGKMRKCRIZ-UHFFFAOYSA-O
XLogP1.42
TPSA119.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide (CID 87934519) is 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide is CC(O)CNC(=O)C1=C(O)c2ncccc2[N+](CCCO)(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
The InChIKey is AUQXCGKMRKCRIZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24FN3O5/c1-14(28)12-25-21(30)18-20(29)19-17(4-2-9-24-19)26(22(18)31,10-3-11-27)13-15-5-7-16(23)8-6-15/h2,4-9,14,27-28H,3,10-13H2,1H3,(H-,25,29,30,31)/p+1.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide?
1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide has a molecular weight of 430.46 g/mol, XLogP of 1.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-hydroxy-N-(2-hydroxypropyl)-1-(3-hydroxypropyl)-2-oxo-1,5-naphthyridin-1-ium-3-carboxamide is sourced from PubChem (CID 87934519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).