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

C31H28F2N4O3 — CID 175708574

IUPAC3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1c(-n2nc(COCc3ccccc3)n(CC)c2=O)n(-c2ccc(F)c(C)c2)c(=O)c2cc(F)ccc12
InChIInChI=1S/C31H28F2N4O3/c1-5-35-27(18-40-17-21-9-7-6-8-10-21)34-37(31(35)39)29-28(19(2)3)24-13-11-22(32)16-25(24)30(38)36(29)23-12-14-26(33)20(4)15-23/h6-16H,2,5,17-18H2,1,3-4H3
InChIKeyDDGXANDGKYQSOS-UHFFFAOYSA-N
MW542.59 g/mol
LogP5.69
Rot. Bonds8

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

3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one (PubChem CID 175708574) has the molecular formula C31H28F2N4O3 and a molecular weight of 542.59 g/mol. Its IUPAC name is 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
PubChem CID175708574
Molecular FormulaC31H28F2N4O3
Molecular Weight542.59 g/mol
Exact Mass542.21
IUPAC Name3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
SMILESC=C(C)c1c(-n2nc(COCc3ccccc3)n(CC)c2=O)n(-c2ccc(F)c(C)c2)c(=O)c2cc(F)ccc12
InChIInChI=1S/C31H28F2N4O3/c1-5-35-27(18-40-17-21-9-7-6-8-10-21)34-37(31(35)39)29-28(19(2)3)24-13-11-22(32)16-25(24)30(38)36(29)23-12-14-26(33)20(4)15-23/h6-16H,2,5,17-18H2,1,3-4H3
InChIKeyDDGXANDGKYQSOS-UHFFFAOYSA-N
XLogP5.69
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.59
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-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

Related Compounds

6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2H-isoquinolin-1-one
CID 155209571
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209568
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
CID 155209676
6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(1,1,1-trifluoropropan-2-yl)phthalazin-1-one
CID 155209707
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
2-(4-amino-2-chloro-6-fluorophenyl)-4-cyclopropyl-6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]isoquinolin-1-one
CID 155209805
7-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-6-fluoro-1-propan-2-yl-3,1-benzoxazine-2,4-dione
CID 155046712
methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
CID 155209779
3-[3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-ethyl-5-oxo-1,2,4-triazol-1-yl]-2-(3-fluorophenyl)-4-phenylisoquinolin-1-one
CID 175708569
4-ethyl-2-(7-fluoro-3-hydroxy-1-oxo-4-propan-2-yl-3,4-dihydroisochromen-6-yl)-5-(phenylmethoxymethyl)-1,2,4-triazol-3-one
CID 155209612
2-chloro-3-[6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-8-(1,1,3-trifluoropropan-2-yloxy)isoquinolin-1-yl]oxy-4-fluorobenzoic acid
CID 175345899

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The IUPAC name of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one (CID 175708574) is 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one.
What is the SMILES notation for 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one is C=C(C)c1c(-n2nc(COCc3ccccc3)n(CC)c2=O)n(-c2ccc(F)c(C)c2)c(=O)c2cc(F)ccc12.
What is the InChIKey of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
The InChIKey is DDGXANDGKYQSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N4O3/c1-5-35-27(18-40-17-21-9-7-6-8-10-21)34-37(31(35)39)29-28(19(2)3)24-13-11-22(32)16-25(24)30(38)36(29)23-12-14-26(33)20(4)15-23/h6-16H,2,5,17-18H2,1,3-4H3.
What are the key properties of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one?
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one has a molecular weight of 542.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(4-fluoro-3-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one is sourced from PubChem (CID 175708574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).