6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

C21H21FN2O4 — CID 58334555

IUPAC6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3ccccc3F)cnc21
InChIInChI=1S/C21H21FN2O4/c1-12(2)18(11-25)24-10-16(21(27)28)19(26)15-8-13(9-23-20(15)24)7-14-5-3-4-6-17(14)22/h3-6,8-10,12,18,25H,7,11H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyATAOJKKJWMMUFZ-GOSISDBHSA-N
MW384.41 g/mol
LogP3.01
Rot. Bonds6

About 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid

6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 58334555) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID58334555
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3ccccc3F)cnc21
InChIInChI=1S/C21H21FN2O4/c1-12(2)18(11-25)24-10-16(21(27)28)19(26)15-8-13(9-23-20(15)24)7-14-5-3-4-6-17(14)22/h3-6,8-10,12,18,25H,7,11H2,1-2H3,(H,27,28)/t18-/m1/s1
InChIKeyATAOJKKJWMMUFZ-GOSISDBHSA-N
XLogP3.01
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 58334555) is 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3ccccc3F)cnc21.
What is the InChIKey of 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is ATAOJKKJWMMUFZ-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12(2)18(11-25)24-10-16(21(27)28)19(26)15-8-13(9-23-20(15)24)7-14-5-3-4-6-17(14)22/h3-6,8-10,12,18,25H,7,11H2,1-2H3,(H,27,28)/t18-/m1/s1.
What are the key properties of 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 384.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).