2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate

C21H21FN2O6 — CID 175869728

IUPAC2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(COC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2[nH]c1=O)OCC
InChIInChI=1S/C21H21FN2O6/c1-3-28-16(29-4-2)11-30-21(27)17-18(25)15-9-13(10-23-19(15)24-20(17)26)12-5-7-14(22)8-6-12/h5-10,16H,3-4,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyBRKWMLARWALDCV-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.99
Rot. Bonds8

About 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate

2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate (PubChem CID 175869728) has the molecular formula C21H21FN2O6 and a molecular weight of 416.41 g/mol. Its IUPAC name is 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Name2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate
PubChem CID175869728
Molecular FormulaC21H21FN2O6
Molecular Weight416.41 g/mol
Exact Mass416.14
IUPAC Name2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate
SMILESCCOC(COC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2[nH]c1=O)OCC
InChIInChI=1S/C21H21FN2O6/c1-3-28-16(29-4-2)11-30-21(27)17-18(25)15-9-13(10-23-19(15)24-20(17)26)12-5-7-14(22)8-6-12/h5-10,16H,3-4,11H2,1-2H3,(H2,23,24,25,26)
InChIKeyBRKWMLARWALDCV-UHFFFAOYSA-N
XLogP2.99
TPSA110.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1-(pyridin-4-ylmethyl)-1,8-naphthyridine-3-carboxylate
CID 166831442
ethyl 6-bromo-4-methyl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 166831298
ethyl 4-hydroxy-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxylate
CID 54694602
ethyl 4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridine-5-carboxylate
CID 54734835
diethyl 6-fluoro-1-hydroxynaphthalene-2,3-dicarboxylate
CID 143526061
ethyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759072
4-[2-(4-fluorophenyl)-3-methoxycarbonylfuro[2,3-b]pyridin-5-yl]benzoic acid
CID 150534684
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
12-(4-ethylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-amine
CID 70942423
ethyl 5,7-diethyl-4-hydroxy-2-oxo-1H-1,6-naphthyridine-3-carboxylate
CID 54684680
ethyl 4-(4-fluorophenyl)-2-hydroxybenzoate
CID 125477835
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The IUPAC name of 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate (CID 175869728) is 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate is CCOC(COC(=O)c1c(O)c2cc(-c3ccc(F)cc3)cnc2[nH]c1=O)OCC.
What is the InChIKey of 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate?
The InChIKey is BRKWMLARWALDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O6/c1-3-28-16(29-4-2)11-30-21(27)17-18(25)15-9-13(10-23-19(15)24-20(17)26)12-5-7-14(22)8-6-12/h5-10,16H,3-4,11H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate?
2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate has a molecular weight of 416.41 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxyethyl 6-(4-fluorophenyl)-4-hydroxy-2-oxo-1H-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 175869728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).