7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

C13H11ClF2N2O3 — CID 19365044

IUPAC7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C13H11ClF2N2O3/c1-13(2,5-15)18-4-7(12(20)21)9(19)6-3-8(16)10(14)17-11(6)18/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyBREOWPNNGBHTEQ-UHFFFAOYSA-N
MW316.69 g/mol
LogP2.59
Rot. Bonds3

About 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 19365044) has the molecular formula C13H11ClF2N2O3 and a molecular weight of 316.69 g/mol. Its IUPAC name is 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID19365044
Molecular FormulaC13H11ClF2N2O3
Molecular Weight316.69 g/mol
Exact Mass316.04
IUPAC Name7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C13H11ClF2N2O3/c1-13(2,5-15)18-4-7(12(20)21)9(19)6-3-8(16)10(14)17-11(6)18/h3-4H,5H2,1-2H3,(H,20,21)
InChIKeyBREOWPNNGBHTEQ-UHFFFAOYSA-N
XLogP2.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.69
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 19365044) is 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(CF)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is BREOWPNNGBHTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF2N2O3/c1-13(2,5-15)18-4-7(12(20)21)9(19)6-3-8(16)10(14)17-11(6)18/h3-4H,5H2,1-2H3,(H,20,21).
What are the key properties of 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid?
7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 316.69 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-1-(1-fluoro-2-methylpropan-2-yl)-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 19365044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).