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

C24H21ClF2N4O4 — CID 155209578

About 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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 155209578) has the molecular formula C24H21ClF2N4O4 and a molecular weight of 502.91 g/mol. Its IUPAC name is 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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: 155209578
• Molecular Formula: C24H21ClF2N4O4
• Molecular Weight: 502.91 g/mol
• Exact Mass: 502.12
• IUPAC Name: 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12
• InChI: InChI=1S/C24H21ClF2N4O4/c1-5-29-20(11-32)28-31(24(29)34)18-9-13-14(8-17(18)27)23(33)30(10-15(13)12(2)3)22-16(26)6-7-19(35-4)21(22)25/h6-10,32H,2,5,11H2,1,3-4H3
• InChIKey: BJTDLDPTJSRNTH-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 91.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.91
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-4-prop-1-en-2-ylisoquinolin-1-one (CID 155209578) is 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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)ccc(OC)c2Cl)c(=O)c2cc(F)c(-n3nc(CO)n(CC)c3=O)cc12.

What is the InChIKey of 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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 BJTDLDPTJSRNTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF2N4O4/c1-5-29-20(11-32)28-31(24(29)34)18-9-13-14(8-17(18)27)23(33)30(10-15(13)12(2)3)22-16(26)6-7-19(35-4)21(22)25/h6-10,32H,2,5,11H2,1,3-4H3.

What are the key properties of 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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-fluoro-3-methoxyphenyl)-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 502.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chloro-6-fluoro-3-methoxyphenyl)-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 155209578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).