3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one

C12H13FN2O3 — CID 21073303

IUPAC3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(OCCCCO)ccc2cc1F
InChIInChI=1S/C12H13FN2O3/c13-9-7-8-3-4-10(18-6-2-1-5-16)14-11(8)15-12(9)17/h3-4,7,16H,1-2,5-6H2,(H,14,15,17)
InChIKeyQQBQIPQRGSHHKO-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.21
Rot. Bonds5

About 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one

3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one (PubChem CID 21073303) has the molecular formula C12H13FN2O3 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one
PubChem CID21073303
Molecular FormulaC12H13FN2O3
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(OCCCCO)ccc2cc1F
InChIInChI=1S/C12H13FN2O3/c13-9-7-8-3-4-10(18-6-2-1-5-16)14-11(8)15-12(9)17/h3-4,7,16H,1-2,5-6H2,(H,14,15,17)
InChIKeyQQBQIPQRGSHHKO-UHFFFAOYSA-N
XLogP1.21
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one (CID 21073303) is 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one is O=c1[nH]c2nc(OCCCCO)ccc2cc1F.
What is the InChIKey of 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one?
The InChIKey is QQBQIPQRGSHHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O3/c13-9-7-8-3-4-10(18-6-2-1-5-16)14-11(8)15-12(9)17/h3-4,7,16H,1-2,5-6H2,(H,14,15,17).
What are the key properties of 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one?
3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one has a molecular weight of 252.24 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(4-hydroxybutoxy)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 21073303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).