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

C31H27F3N4O3 — CID 155209568

IUPAC6-[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
SMILESC=C(C)c1cn(-c2ccccc2C(F)(F)F)c(=O)c2ccc(-n3nc(COCc4ccccc4)n(CC)c3=O)cc12
InChIInChI=1S/C31H27F3N4O3/c1-4-36-28(19-41-18-21-10-6-5-7-11-21)35-38(30(36)40)22-14-15-23-24(16-22)25(20(2)3)17-37(29(23)39)27-13-9-8-12-26(27)31(32,33)34/h5-17H,2,4,18-19H2,1,3H3
InChIKeyJWUYQOFIKNEKPX-UHFFFAOYSA-N
MW560.58 g/mol
LogP6.13
Rot. Bonds8

About 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

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 (PubChem CID 155209568) has the molecular formula C31H27F3N4O3 and a molecular weight of 560.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID155209568
Molecular FormulaC31H27F3N4O3
Molecular Weight560.58 g/mol
Exact Mass560.20
IUPAC Name6-[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
SMILESC=C(C)c1cn(-c2ccccc2C(F)(F)F)c(=O)c2ccc(-n3nc(COCc4ccccc4)n(CC)c3=O)cc12
InChIInChI=1S/C31H27F3N4O3/c1-4-36-28(19-41-18-21-10-6-5-7-11-21)35-38(30(36)40)22-14-15-23-24(16-22)25(20(2)3)17-37(29(23)39)27-13-9-8-12-26(27)31(32,33)34/h5-17H,2,4,18-19H2,1,3H3
InChIKeyJWUYQOFIKNEKPX-UHFFFAOYSA-N
XLogP6.13
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-4-prop-1-en-2-yl-2-[2-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 155209637
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]-7-fluoro-2-(2-methylphenyl)-4-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-1-one
CID 155209621
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methoxyphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209536
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
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
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
tert-butyl 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-5-fluoro-2-iodobenzoate
CID 175708608
3-fluoro-8-prop-1-en-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-one
CID 163211152
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(2-fluoro-5-methylphenyl)-4-prop-1-en-2-ylisoquinolin-1-one
CID 155209661
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
methyl 6-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-2-ethynyl-5-fluoropyridine-3-carboxylate
CID 155209779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)c1cn(-c2ccccc2C(F)(F)F)c(=O)c2ccc(-n3nc(COCc4ccccc4)n(CC)c3=O)cc12.
What is the InChIKey of 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?
The InChIKey is JWUYQOFIKNEKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O3/c1-4-36-28(19-41-18-21-10-6-5-7-11-21)35-38(30(36)40)22-14-15-23-24(16-22)25(20(2)3)17-37(29(23)39)27-13-9-8-12-26(27)31(32,33)34/h5-17H,2,4,18-19H2,1,3H3.
What are the key properties of 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?
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 has a molecular weight of 560.58 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155209568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).