3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one

C23H21FN4O3 — CID 175708584

IUPAC3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1c(-n2nc(CO)n(CC)c2=O)n(-c2cccc(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H21FN4O3/c1-4-26-19(13-29)25-28(23(26)31)21-20(14(2)3)17-10-5-6-11-18(17)22(30)27(21)16-9-7-8-15(24)12-16/h5-12,29H,2,4,13H2,1,3H3
InChIKeyVORCCQNCBNRJCQ-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.02
Rot. Bonds5

About 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one

3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one (PubChem CID 175708584) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
PubChem CID175708584
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1c(-n2nc(CO)n(CC)c2=O)n(-c2cccc(F)c2)c(=O)c2ccccc12
InChIInChI=1S/C23H21FN4O3/c1-4-26-19(13-29)25-28(23(26)31)21-20(14(2)3)17-10-5-6-11-18(17)22(30)27(21)16-9-7-8-15(24)12-16/h5-12,29H,2,4,13H2,1,3H3
InChIKeyVORCCQNCBNRJCQ-UHFFFAOYSA-N
XLogP3.02
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The IUPAC name of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one (CID 175708584) is 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one is C=C(C)c1c(-n2nc(CO)n(CC)c2=O)n(-c2cccc(F)c2)c(=O)c2ccccc12.
What is the InChIKey of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The InChIKey is VORCCQNCBNRJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-4-26-19(13-29)25-28(23(26)31)21-20(14(2)3)17-10-5-6-11-18(17)22(30)27(21)16-9-7-8-15(24)12-16/h5-12,29H,2,4,13H2,1,3H3.
What are the key properties of 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one has a molecular weight of 420.44 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one is sourced from PubChem (CID 175708584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).