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

C24H24F2N4O3 — CID 155209543

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cccc4F)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H24F2N4O3/c1-5-28-21(12-31)27-30(24(28)33)20-10-15-16(9-19(20)26)23(32)29(11-17(15)13(2)3)22-14(4)7-6-8-18(22)25/h6-11,13,31H,5,12H2,1-4H3
InChIKeySDCPTWHYSKMLIY-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.56
Rot. Bonds5

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

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209543) has the molecular formula C24H24F2N4O3 and a molecular weight of 454.48 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-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-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID155209543
Molecular FormulaC24H24F2N4O3
Molecular Weight454.48 g/mol
Exact Mass454.18
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cccc4F)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H24F2N4O3/c1-5-28-21(12-31)27-30(24(28)33)20-10-15-16(9-19(20)26)23(32)29(11-17(15)13(2)3)22-14(4)7-6-8-18(22)25/h6-11,13,31H,5,12H2,1-4H3
InChIKeySDCPTWHYSKMLIY-UHFFFAOYSA-N
XLogP3.56
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.56
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-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-6-methylphenyl)-4-propan-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-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 155209543) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-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-6-methylphenyl)-4-propan-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-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)cn(-c4c(C)cccc4F)c(=O)c3cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is SDCPTWHYSKMLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3/c1-5-28-21(12-31)27-30(24(28)33)20-10-15-16(9-19(20)26)23(32)29(11-17(15)13(2)3)22-14(4)7-6-8-18(22)25/h6-11,13,31H,5,12H2,1-4H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 454.48 g/mol, XLogP of 3.56, 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-6-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).