5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid

C17H13FIN3O4 — CID 25072121

IUPAC5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c(Nc3ccc(I)cc3F)cc(=O)n(C)c21
InChIInChI=1S/C17H13FIN3O4/c1-21-7-9(17(25)26)15(24)14-12(6-13(23)22(2)16(14)21)20-11-4-3-8(19)5-10(11)18/h3-7,20H,1-2H3,(H,25,26)
InChIKeyQJMILFHKWNAYME-UHFFFAOYSA-N
MW469.21 g/mol
LogP2.42
Rot. Bonds3

About 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid

5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 25072121) has the molecular formula C17H13FIN3O4 and a molecular weight of 469.21 g/mol. Its IUPAC name is 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID25072121
Molecular FormulaC17H13FIN3O4
Molecular Weight469.21 g/mol
Exact Mass468.99
IUPAC Name5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid
SMILESCn1cc(C(=O)O)c(=O)c2c(Nc3ccc(I)cc3F)cc(=O)n(C)c21
InChIInChI=1S/C17H13FIN3O4/c1-21-7-9(17(25)26)15(24)14-12(6-13(23)22(2)16(14)21)20-11-4-3-8(19)5-10(11)18/h3-7,20H,1-2H3,(H,25,26)
InChIKeyQJMILFHKWNAYME-UHFFFAOYSA-N
XLogP2.42
TPSA93.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.21
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 25072119
methyl 5-(4-amino-2-fluoroanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 25072118
methyl 5-(2-fluoro-4-nitrosoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylate
CID 88882923
4-(4-bromo-2-fluoroanilino)-1-methyl-6-oxopyridine-3-carboxylic acid
CID 11580925
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1-methyl-6-oxopyridine-3-carboxamide
CID 11213014
3-(2-aminoethoxy)-5-(2-fluoro-4-iodoanilino)-8-methylpyrido[2,3-d]pyrimidine-4,7-dione
CID 24966788
6-(2-aminoethoxy)-4-(2-fluoro-4-iodoanilino)-1-methyl-1,6-naphthyridine-2,5-dione
CID 143711373
5-[3-[(1S)-1-(dimethylamino)ethyl]-3-hydroxyazetidine-1-carbonyl]-4-(2-fluoro-4-iodoanilino)-1-methylpyridin-2-one
CID 59469169
5-acetyl-4-fluoro-2-(2-fluoro-4-iodoanilino)-1-methylpyrrole-3-carboxylic acid
CID 25188086
4-(2-fluoro-4-methylanilino)-1-methyl-6-oxopyridine-3-carboxamide
CID 11482748
4-(2-fluoro-4-iodoanilino)-5-methyl-6-oxo-1H-pyridine-3-carboxylic acid
CID 174235320
2-fluoro-6-(2-fluoro-4-iodoanilino)benzoic acid
CID 169274158

Frequently Asked Questions

What is the IUPAC name of 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid (CID 25072121) is 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid is Cn1cc(C(=O)O)c(=O)c2c(Nc3ccc(I)cc3F)cc(=O)n(C)c21.
What is the InChIKey of 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is QJMILFHKWNAYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FIN3O4/c1-21-7-9(17(25)26)15(24)14-12(6-13(23)22(2)16(14)21)20-11-4-3-8(19)5-10(11)18/h3-7,20H,1-2H3,(H,25,26).
What are the key properties of 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid?
5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 469.21 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-4-iodoanilino)-1,8-dimethyl-4,7-dioxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 25072121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).