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

C21H20ClFN2O4 — CID 58334639

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21
InChIInChI=1S/C21H20ClFN2O4/c1-2-4-14(11-26)25-10-16(21(28)29)20(27)15-8-13(24-9-18(15)25)7-12-5-3-6-17(22)19(12)23/h3,5-6,8-10,14,26H,2,4,7,11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeySIPPADXHKAJOFL-AWEZNQCLSA-N
MW418.85 g/mol
LogP3.81
Rot. Bonds7

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 58334639) 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-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID58334639
Molecular FormulaC21H20ClFN2O4
Molecular Weight418.85 g/mol
Exact Mass418.11
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESCCC[C@@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21
InChIInChI=1S/C21H20ClFN2O4/c1-2-4-14(11-26)25-10-16(21(28)29)20(27)15-8-13(24-9-18(15)25)7-12-5-3-6-17(22)19(12)23/h3,5-6,8-10,14,26H,2,4,7,11H2,1H3,(H,28,29)/t14-/m0/s1
InChIKeySIPPADXHKAJOFL-AWEZNQCLSA-N
XLogP3.81
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.85
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 58334639) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-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-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is CCC[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-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is SIPPADXHKAJOFL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20ClFN2O4/c1-2-4-14(11-26)25-10-16(21(28)29)20(27)15-8-13(24-9-18(15)25)7-12-5-3-6-17(22)19(12)23/h3,5-6,8-10,14,26H,2,4,7,11H2,1H3,(H,28,29)/t14-/m0/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 418.85 g/mol, XLogP of 3.81, 7 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-hydroxypentan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).