1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C13H12ClFN2O3 — CID 15189037

IUPAC1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C13H12ClFN2O3/c1-13(2,3)17-5-7(12(19)20)9(18)6-4-8(15)10(14)16-11(6)17/h4-5H,1-3H3,(H,19,20)
InChIKeyGCDFZZRDRFLRBH-UHFFFAOYSA-N
MW298.70 g/mol
LogP2.64
Rot. Bonds1

About 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 15189037) has the molecular formula C13H12ClFN2O3 and a molecular weight of 298.70 g/mol. Its IUPAC name is 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
PubChem CID15189037
Molecular FormulaC13H12ClFN2O3
Molecular Weight298.70 g/mol
Exact Mass298.05
IUPAC Name1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
SMILESCC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21
InChIInChI=1S/C13H12ClFN2O3/c1-13(2,3)17-5-7(12(19)20)9(18)6-4-8(15)10(14)16-11(6)17/h4-5H,1-3H3,(H,19,20)
InChIKeyGCDFZZRDRFLRBH-UHFFFAOYSA-N
XLogP2.64
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.70
LogP ≤ 52.64
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 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 15189037) is 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(Cl)nc21.
What is the InChIKey of 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is GCDFZZRDRFLRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O3/c1-13(2,3)17-5-7(12(19)20)9(18)6-4-8(15)10(14)16-11(6)17/h4-5H,1-3H3,(H,19,20).
What are the key properties of 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?
1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 298.70 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 15189037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).