6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid

C21H20ClFN2O4 — CID 53320788

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21
InChIInChI=1S/C21H20ClFN2O4/c1-11(2)18(10-26)25-9-15(21(28)29)20(27)14-7-13(24-8-17(14)25)6-12-4-3-5-16(22)19(12)23/h3-5,7-9,11,18,26H,6,10H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeyOVKBODBQYXSSRL-GOSISDBHSA-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-1,7-naphthyridine-3-carboxylic acid

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 53320788) 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-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID53320788
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-1,7-naphthyridine-3-carboxylic acid
SMILESCC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21
InChIInChI=1S/C21H20ClFN2O4/c1-11(2)18(10-26)25-9-15(21(28)29)20(27)14-7-13(24-8-17(14)25)6-12-4-3-5-16(22)19(12)23/h3-5,7-9,11,18,26H,6,10H2,1-2H3,(H,28,29)/t18-/m1/s1
InChIKeyOVKBODBQYXSSRL-GOSISDBHSA-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

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Related Compounds

CID 53320789
CID 53320789
CID 53320790
CID 53320790
CID 46225075
CID 46225075
CID 46225239
CID 46225239
CID 53325635
CID 53325635
CID 58334629
CID 58334629
CID 58334639
CID 58334639
CID 58334648
CID 58334648
CID 58334694
CID 58334694
CID 58334753
CID 58334753
CID 58334764
CID 58334764
CID 58334771
CID 58334771

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-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 53320788) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-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-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is CC(C)[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is OVKBODBQYXSSRL-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-11(2)18(10-26)25-9-15(21(28)29)20(27)14-7-13(24-8-17(14)25)6-12-4-3-5-16(22)19(12)23/h3-5,7-9,11,18,26H,6,10H2,1-2H3,(H,28,29)/t18-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-1,7-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-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 53320788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).