2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one

C14H15FN4O3 — CID 167529531

IUPAC2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one
SMILESCCn1c(CO)nn(N2CCc3ccc(F)cc3C2=O)c1=O
InChIInChI=1S/C14H15FN4O3/c1-2-17-12(8-20)16-19(14(17)22)18-6-5-9-3-4-10(15)7-11(9)13(18)21/h3-4,7,20H,2,5-6,8H2,1H3
InChIKeyWYFVGCAJHPYMOS-UHFFFAOYSA-N
MW306.30 g/mol
LogP0.03
Rot. Bonds3

About 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one

2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one (PubChem CID 167529531) has the molecular formula C14H15FN4O3 and a molecular weight of 306.30 g/mol. Its IUPAC name is 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one
PubChem CID167529531
Molecular FormulaC14H15FN4O3
Molecular Weight306.30 g/mol
Exact Mass306.11
IUPAC Name2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one
SMILESCCn1c(CO)nn(N2CCc3ccc(F)cc3C2=O)c1=O
InChIInChI=1S/C14H15FN4O3/c1-2-17-12(8-20)16-19(14(17)22)18-6-5-9-3-4-10(15)7-11(9)13(18)21/h3-4,7,20H,2,5-6,8H2,1H3
InChIKeyWYFVGCAJHPYMOS-UHFFFAOYSA-N
XLogP0.03
TPSA80.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one (CID 167529531) is 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one is CCn1c(CO)nn(N2CCc3ccc(F)cc3C2=O)c1=O.
What is the InChIKey of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one?
The InChIKey is WYFVGCAJHPYMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4O3/c1-2-17-12(8-20)16-19(14(17)22)18-6-5-9-3-4-10(15)7-11(9)13(18)21/h3-4,7,20H,2,5-6,8H2,1H3.
What are the key properties of 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one?
2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one has a molecular weight of 306.30 g/mol, XLogP of 0.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167529531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).