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

C31H31FN4O3 — CID 175695621

IUPAC3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(COCc2ccccc2)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2-c2ccccc2C)c1=O
InChIInChI=1S/C31H31FN4O3/c1-5-34-27(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)29-28(20(2)3)24-16-15-23(32)17-25(24)30(37)35(29)26-14-10-9-11-21(26)4/h6-17,20H,5,18-19H2,1-4H3
InChIKeyNQUNBBFVGMNMDM-UHFFFAOYSA-N
MW526.61 g/mol
LogP5.65
Rot. Bonds8

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

3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 175695621) has the molecular formula C31H31FN4O3 and a molecular weight of 526.61 g/mol. Its IUPAC name is 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID175695621
Molecular FormulaC31H31FN4O3
Molecular Weight526.61 g/mol
Exact Mass526.24
IUPAC Name3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(COCc2ccccc2)nn(-c2c(C(C)C)c3ccc(F)cc3c(=O)n2-c2ccccc2C)c1=O
InChIInChI=1S/C31H31FN4O3/c1-5-34-27(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)29-28(20(2)3)24-16-15-23(32)17-25(24)30(37)35(29)26-14-10-9-11-21(26)4/h6-17,20H,5,18-19H2,1-4H3
InChIKeyNQUNBBFVGMNMDM-UHFFFAOYSA-N
XLogP5.65
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 55.65
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)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one (CID 175695621) is 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-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-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is CCn1c(COCc2ccccc2)nn(-c2c(C(C)C)c3ccc(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)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is NQUNBBFVGMNMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3/c1-5-34-27(19-39-18-22-12-7-6-8-13-22)33-36(31(34)38)29-28(20(2)3)24-16-15-23(32)17-25(24)30(37)35(29)26-14-10-9-11-21(26)4/h6-17,20H,5,18-19H2,1-4H3.
What are the key properties of 3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one?
3-[4-ethyl-5-oxo-3-(phenylmethoxymethyl)-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 526.61 g/mol, XLogP of 5.65, 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-(2-methylphenyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 175695621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).