4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one

C13H13FN4O2 — CID 154840891

IUPAC4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cn1cn[nH]c1=O)N1CCc2cccc(F)c2C1
InChIInChI=1S/C13H13FN4O2/c14-11-3-1-2-9-4-5-17(6-10(9)11)12(19)7-18-8-15-16-13(18)20/h1-3,8H,4-7H2,(H,16,20)
InChIKeyBJYNNFOOYRPKSM-UHFFFAOYSA-N
MW276.27 g/mol
LogP0.30
Rot. Bonds2

About 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one

4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one (PubChem CID 154840891) has the molecular formula C13H13FN4O2 and a molecular weight of 276.27 g/mol. Its IUPAC name is 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one
PubChem CID154840891
Molecular FormulaC13H13FN4O2
Molecular Weight276.27 g/mol
Exact Mass276.10
IUPAC Name4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one
SMILESO=C(Cn1cn[nH]c1=O)N1CCc2cccc(F)c2C1
InChIInChI=1S/C13H13FN4O2/c14-11-3-1-2-9-4-5-17(6-10(9)11)12(19)7-18-8-15-16-13(18)20/h1-3,8H,4-7H2,(H,16,20)
InChIKeyBJYNNFOOYRPKSM-UHFFFAOYSA-N
XLogP0.30
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one with MolForge

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Related Compounds

2-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoquinolin-1-one
CID 154838952
(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(2S)-pyrrolidin-2-yl]methanone
CID 96999767
4-[2-(5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2H-phthalazin-1-one
CID 166185768
1-[2-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl]pyrrolidin-2-one
CID 25287605
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-4-fluorobenzamide
CID 110371002
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
CID 114523285
2-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylacetamide
CID 30957291
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-indol-1-ylethanone
CID 39338416
(2,6-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 890837
2-amino-1-[3-(2-fluorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 56750876
4-(2-oxo-2-spiro[2H-indole-3,1'-cyclopentane]-1-ylethyl)-1H-1,2,4-triazol-5-one
CID 99701637
3-[2-(8-chloro-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-2-oxoethyl]quinazolin-4-one
CID 55849520

Frequently Asked Questions

What is the IUPAC name of 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one (CID 154840891) is 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one is O=C(Cn1cn[nH]c1=O)N1CCc2cccc(F)c2C1.
What is the InChIKey of 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is BJYNNFOOYRPKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2/c14-11-3-1-2-9-4-5-17(6-10(9)11)12(19)7-18-8-15-16-13(18)20/h1-3,8H,4-7H2,(H,16,20).
What are the key properties of 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one?
4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 276.27 g/mol, XLogP of 0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 154840891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).