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

C28H25FN4O3 — CID 175708576

IUPAC3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3ccc(F)cc3c(=O)n2-c2ccccc2C)c1=O
InChIInChI=1S/C28H25FN4O3/c1-3-31-25(18-36-17-20-10-5-4-6-11-20)30-33(28(31)35)26-15-21-13-14-22(29)16-23(21)27(34)32(26)24-12-8-7-9-19(24)2/h4-16H,3,17-18H2,1-2H3
InChIKeyLTXVKYRFOARLCQ-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.52
Rot. Bonds7

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

3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 175708576) has the molecular formula C28H25FN4O3 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound Name3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID175708576
Molecular FormulaC28H25FN4O3
Molecular Weight484.53 g/mol
Exact Mass484.19
IUPAC Name3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one
SMILESCCn1c(COCc2ccccc2)nn(-c2cc3ccc(F)cc3c(=O)n2-c2ccccc2C)c1=O
InChIInChI=1S/C28H25FN4O3/c1-3-31-25(18-36-17-20-10-5-4-6-11-20)30-33(28(31)35)26-15-21-13-14-22(29)16-23(21)27(34)32(26)24-12-8-7-9-19(24)2/h4-16H,3,17-18H2,1-2H3
InChIKeyLTXVKYRFOARLCQ-UHFFFAOYSA-N
XLogP4.52
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one (CID 175708576) is 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one is CCn1c(COCc2ccccc2)nn(-c2cc3ccc(F)cc3c(=O)n2-c2ccccc2C)c1=O.
What is the InChIKey of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is LTXVKYRFOARLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FN4O3/c1-3-31-25(18-36-17-20-10-5-4-6-11-20)30-33(28(31)35)26-15-21-13-14-22(29)16-23(21)27(34)32(26)24-12-8-7-9-19(24)2/h4-16H,3,17-18H2,1-2H3.
What are the key properties of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one?
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 484.53 g/mol, XLogP of 4.52, 7 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-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 175708576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).