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

C14H15F3N2O3 — CID 21073842

IUPAC7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(OCCCCO)ccc2cc1CC(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)8-10-7-9-3-4-11(22-6-2-1-5-20)18-12(9)19-13(10)21/h3-4,7,20H,1-2,5-6,8H2,(H,18,19,21)
InChIKeyCQZYWMIQPZLXTK-UHFFFAOYSA-N
MW316.28 g/mol
LogP2.18
Rot. Bonds6

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

7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one (PubChem CID 21073842) has the molecular formula C14H15F3N2O3 and a molecular weight of 316.28 g/mol. Its IUPAC name is 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one.

Molecular Properties

Compound Name7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one
PubChem CID21073842
Molecular FormulaC14H15F3N2O3
Molecular Weight316.28 g/mol
Exact Mass316.10
IUPAC Name7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one
SMILESO=c1[nH]c2nc(OCCCCO)ccc2cc1CC(F)(F)F
InChIInChI=1S/C14H15F3N2O3/c15-14(16,17)8-10-7-9-3-4-11(22-6-2-1-5-20)18-12(9)19-13(10)21/h3-4,7,20H,1-2,5-6,8H2,(H,18,19,21)
InChIKeyCQZYWMIQPZLXTK-UHFFFAOYSA-N
XLogP2.18
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.28
LogP ≤ 52.18
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 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one?
The IUPAC name of 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one (CID 21073842) is 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one.
What is the SMILES notation for 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one?
The canonical SMILES for 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one is O=c1[nH]c2nc(OCCCCO)ccc2cc1CC(F)(F)F.
What is the InChIKey of 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one?
The InChIKey is CQZYWMIQPZLXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3/c15-14(16,17)8-10-7-9-3-4-11(22-6-2-1-5-20)18-12(9)19-13(10)21/h3-4,7,20H,1-2,5-6,8H2,(H,18,19,21).
What are the key properties of 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one?
7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one has a molecular weight of 316.28 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxybutoxy)-3-(2,2,2-trifluoroethyl)-1H-1,8-naphthyridin-2-one is sourced from PubChem (CID 21073842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).