6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid

C21H20F2N2O4 — CID 58334629

IUPAC6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2nc(Cc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C21H20F2N2O4/c1-11(2)18(10-26)25-9-14(21(28)29)20(27)19-17(25)6-4-13(24-19)7-12-3-5-15(22)16(23)8-12/h3-6,8-9,11,18,26H,7,10H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeySWDIMOVKLLWNLJ-GOSISDBHSA-N
MW402.40 g/mol
LogP3.15
Rot. Bonds6

About 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid

6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid (PubChem CID 58334629) has the molecular formula C21H20F2N2O4 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid
PubChem CID58334629
Molecular FormulaC21H20F2N2O4
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2nc(Cc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C21H20F2N2O4/c1-11(2)18(10-26)25-9-14(21(28)29)20(27)19-17(25)6-4-13(24-19)7-12-3-5-15(22)16(23)8-12/h3-6,8-9,11,18,26H,7,10H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeySWDIMOVKLLWNLJ-GOSISDBHSA-N
XLogP3.15
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid (CID 58334629) is 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2nc(Cc3ccc(F)c(F)c3)ccc21.
What is the InChIKey of 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid?
The InChIKey is SWDIMOVKLLWNLJ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20F2N2O4/c1-11(2)18(10-26)25-9-14(21(28)29)20(27)19-17(25)6-4-13(24-19)7-12-3-5-15(22)16(23)8-12/h3-6,8-9,11,18,26H,7,10H2,1-2H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid?
6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,5-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).