6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one

C24H22F2N4O3 — CID 155209661

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1cn(-c2cc(C)ccc2F)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
InChIInChI=1S/C24H22F2N4O3/c1-5-28-22(12-31)27-30(24(28)33)21-10-15-16(9-19(21)26)23(32)29(11-17(15)13(2)3)20-8-14(4)6-7-18(20)25/h6-11,31H,2,5,12H2,1,3-4H3
InChIKeyXYJWHXGXSDQQPV-UHFFFAOYSA-N
MW452.46 g/mol
LogP3.47
Rot. Bonds5

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one (PubChem CID 155209661) has the molecular formula C24H22F2N4O3 and a molecular weight of 452.46 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
PubChem CID155209661
Molecular FormulaC24H22F2N4O3
Molecular Weight452.46 g/mol
Exact Mass452.17
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1cn(-c2cc(C)ccc2F)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
InChIInChI=1S/C24H22F2N4O3/c1-5-28-22(12-31)27-30(24(28)33)21-10-15-16(9-19(21)26)23(32)29(11-17(15)13(2)3)20-8-14(4)6-7-18(20)25/h6-11,31H,2,5,12H2,1,3-4H3
InChIKeyXYJWHXGXSDQQPV-UHFFFAOYSA-N
XLogP3.47
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one with MolForge

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Related Compounds

Dhodh-IN-16
CID 155209570
US11505536, Example 53
CID 155209466
2-(2-Chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-propan-2-ylisoquinolin-1-one
CID 155209498
US11505536, Example 102
CID 155209645
US11505536, Example 57
CID 155218257
US11505536, Example 67
CID 155209440
6-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluorophenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209488
6-[4-Ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(5-fluoro-2-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209497
US11505536, Example 64
CID 155209507
US11505536, Example 103
CID 155209514
2-(2-Chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209539
US11505536, Example 69
CID 155209543

Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one (CID 155209661) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one is C=C(C)c1cn(-c2cc(C)ccc2F)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The InChIKey is XYJWHXGXSDQQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N4O3/c1-5-28-22(12-31)27-30(24(28)33)21-10-15-16(9-19(21)26)23(32)29(11-17(15)13(2)3)20-8-14(4)6-7-18(20)25/h6-11,31H,2,5,12H2,1,3-4H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one has a molecular weight of 452.46 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).