6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

C24H23FN4O2 — CID 163200363

IUPAC6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCC(=O)c1nc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nn1C
InChIInChI=1S/C24H23FN4O2/c1-13(2)19-12-29(21-9-7-6-8-14(21)3)24(31)17-11-20(25)18(10-16(17)19)22-26-23(15(4)30)28(5)27-22/h6-13H,1-5H3
InChIKeyDDUGLFIQBUZYOL-UHFFFAOYSA-N
MW418.47 g/mol
LogP4.56
Rot. Bonds4

About 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one

6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 163200363) has the molecular formula C24H23FN4O2 and a molecular weight of 418.47 g/mol. Its IUPAC name is 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID163200363
Molecular FormulaC24H23FN4O2
Molecular Weight418.47 g/mol
Exact Mass418.18
IUPAC Name6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCC(=O)c1nc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nn1C
InChIInChI=1S/C24H23FN4O2/c1-13(2)19-12-29(21-9-7-6-8-14(21)3)24(31)17-11-20(25)18(10-16(17)19)22-26-23(15(4)30)28(5)27-22/h6-13H,1-5H3
InChIKeyDDUGLFIQBUZYOL-UHFFFAOYSA-N
XLogP4.56
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-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-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 163200363) is 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is CC(=O)c1nc(-c2cc3c(C(C)C)cn(-c4ccccc4C)c(=O)c3cc2F)nn1C.
What is the InChIKey of 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is DDUGLFIQBUZYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN4O2/c1-13(2)19-12-29(21-9-7-6-8-14(21)3)24(31)17-11-20(25)18(10-16(17)19)22-26-23(15(4)30)28(5)27-22/h6-13H,1-5H3.
What are the key properties of 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 418.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-acetyl-1-methyl-1,2,4-triazol-3-yl)-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 163200363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).