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

C21H20ClFN2O4 — CID 53320789

IUPAC6-[(3-chloro-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(Cc3cccc(Cl)c3F)cnc21
InChIInChI=1S/C21H20ClFN2O4/c1-11(2)17(10-26)25-9-15(21(28)29)19(27)14-7-12(8-24-20(14)25)6-13-4-3-5-16(22)18(13)23/h3-5,7-9,11,17,26H,6,10H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyYHPAGHLLJYQSQD-QGZVFWFLSA-N
MW418.85 g/mol
LogP3.67
Rot. Bonds6

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 53320789) has the molecular formula C21H20ClFN2O4 and a molecular weight of 418.85 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID53320789
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name6-[(3-chloro-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(Cc3cccc(Cl)c3F)cnc21
InChIInChI=1S/C21H20ClFN2O4/c1-11(2)17(10-26)25-9-15(21(28)29)19(27)14-7-12(8-24-20(14)25)6-13-4-3-5-16(22)18(13)23/h3-5,7-9,11,17,26H,6,10H2,1-2H3,(H,28,29)/t17-/m1/s1
InChIKeyYHPAGHLLJYQSQD-QGZVFWFLSA-N
XLogP3.67
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid 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 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 53320789) is 6-[(3-chloro-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-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-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(Cc3cccc(Cl)c3F)cnc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is YHPAGHLLJYQSQD-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-11(2)17(10-26)25-9-15(21(28)29)19(27)14-7-12(8-24-20(14)25)6-13-4-3-5-16(22)18(13)23/h3-5,7-9,11,17,26H,6,10H2,1-2H3,(H,28,29)/t17-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 418.85 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53320789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).