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

C23H19ClF2N4O3 — CID 155209539

About 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

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 (PubChem CID 155209539) has the molecular formula C23H19ClF2N4O3 and a molecular weight of 472.88 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 155209539
• Molecular Formula: C23H19ClF2N4O3
• Molecular Weight: 472.88 g/mol
• Exact Mass: 472.11
• IUPAC Name: 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
• SMILES: C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
• InChI: InChI=1S/C23H19ClF2N4O3/c1-4-28-20(11-31)27-30(23(28)33)19-9-13-14(8-18(19)26)22(32)29(10-15(13)12(2)3)21-16(24)6-5-7-17(21)25/h5-10,31H,2,4,11H2,1,3H3
• InChIKey: RVGGHCQZOWTYLX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 82.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.88
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=C(C)c1cn(-c2c(F)cccc2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12.

What is the InChIKey of 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?

The InChIKey is RVGGHCQZOWTYLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N4O3/c1-4-28-20(11-31)27-30(23(28)33)19-9-13-14(8-18(19)26)22(32)29(10-15(13)12(2)3)21-16(24)6-5-7-17(21)25/h5-10,31H,2,4,11H2,1,3H3.

What are the key properties of 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?

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 has a molecular weight of 472.88 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 155209539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).