6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one

C24H31FN4O4 — CID 155209485

IUPAC6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(C4CCCC(OC)C4)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H31FN4O4/c1-5-27-22(13-30)26-29(24(27)32)21-11-17-18(10-20(21)25)23(31)28(12-19(17)14(2)3)15-7-6-8-16(9-15)33-4/h10-12,14-16,30H,5-9,13H2,1-4H3
InChIKeyYWKWJCUXGHHYLG-UHFFFAOYSA-N
MW458.53 g/mol
LogP3.25
Rot. Bonds6

About 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one

6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one (PubChem CID 155209485) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one.

Molecular Properties

Compound Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one
PubChem CID155209485
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC Name6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one
SMILESCCn1c(CO)nn(-c2cc3c(C(C)C)cn(C4CCCC(OC)C4)c(=O)c3cc2F)c1=O
InChIInChI=1S/C24H31FN4O4/c1-5-27-22(13-30)26-29(24(27)32)21-11-17-18(10-20(21)25)23(31)28(12-19(17)14(2)3)15-7-6-8-16(9-15)33-4/h10-12,14-16,30H,5-9,13H2,1-4H3
InChIKeyYWKWJCUXGHHYLG-UHFFFAOYSA-N
XLogP3.25
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one?
The IUPAC name of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one (CID 155209485) is 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one.
What is the SMILES notation for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one?
The canonical SMILES for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one is CCn1c(CO)nn(-c2cc3c(C(C)C)cn(C4CCCC(OC)C4)c(=O)c3cc2F)c1=O.
What is the InChIKey of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one?
The InChIKey is YWKWJCUXGHHYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-5-27-22(13-30)26-29(24(27)32)21-11-17-18(10-20(21)25)23(31)28(12-19(17)14(2)3)15-7-6-8-16(9-15)33-4/h10-12,14-16,30H,5-9,13H2,1-4H3.
What are the key properties of 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one?
6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one has a molecular weight of 458.53 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-ethyl-3-(hydroxymethyl)-5-oxo-1,2,4-triazol-1-yl]-7-fluoro-2-(3-methoxycyclohexyl)-4-propan-2-ylisoquinolin-1-one is sourced from PubChem (CID 155209485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).