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

C19H16ClFN2O4 — CID 58334771

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESC[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21
InChIInChI=1S/C19H16ClFN2O4/c1-10(9-24)23-8-14(19(26)27)18(25)13-6-12(22-7-16(13)23)5-11-3-2-4-15(20)17(11)21/h2-4,6-8,10,24H,5,9H2,1H3,(H,26,27)/t10-/m1/s1
InChIKeyRPSZWEZARDGLNH-SNVBAGLBSA-N
MW390.80 g/mol
LogP3.03
Rot. Bonds5

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

6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (PubChem CID 58334771) has the molecular formula C19H16ClFN2O4 and a molecular weight of 390.80 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
PubChem CID58334771
Molecular FormulaC19H16ClFN2O4
Molecular Weight390.80 g/mol
Exact Mass390.08
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid
SMILESC[C@H](CO)n1cc(C(=O)O)c(=O)c2cc(Cc3cccc(Cl)c3F)ncc21
InChIInChI=1S/C19H16ClFN2O4/c1-10(9-24)23-8-14(19(26)27)18(25)13-6-12(22-7-16(13)23)5-11-3-2-4-15(20)17(11)21/h2-4,6-8,10,24H,5,9H2,1H3,(H,26,27)/t10-/m1/s1
InChIKeyRPSZWEZARDGLNH-SNVBAGLBSA-N
XLogP3.03
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.03
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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid (CID 58334771) is 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is 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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
The InChIKey is RPSZWEZARDGLNH-SNVBAGLBSA-N. The full InChI is InChI=1S/C19H16ClFN2O4/c1-10(9-24)23-8-14(19(26)27)18(25)13-6-12(22-7-16(13)23)5-11-3-2-4-15(20)17(11)21/h2-4,6-8,10,24H,5,9H2,1H3,(H,26,27)/t10-/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid?
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid has a molecular weight of 390.80 g/mol, XLogP of 3.03, 5 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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-1,7-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 58334771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).