5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

C20H20FN3O — CID 78881162

IUPAC5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(C)N3CCc4ccccc4C3)n2)ccc1F
InChIInChI=1S/C20H20FN3O/c1-13-11-16(7-8-18(13)21)19-22-20(25-23-19)14(2)24-10-9-15-5-3-4-6-17(15)12-24/h3-8,11,14H,9-10,12H2,1-2H3
InChIKeyFLMDHCDLKLAJKJ-UHFFFAOYSA-N
MW337.40 g/mol
LogP4.30
Rot. Bonds3

About 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole

5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole (PubChem CID 78881162) has the molecular formula C20H20FN3O and a molecular weight of 337.40 g/mol. Its IUPAC name is 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
PubChem CID78881162
Molecular FormulaC20H20FN3O
Molecular Weight337.40 g/mol
Exact Mass337.16
IUPAC Name5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
SMILESCc1cc(-c2noc(C(C)N3CCc4ccccc4C3)n2)ccc1F
InChIInChI=1S/C20H20FN3O/c1-13-11-16(7-8-18(13)21)19-22-20(25-23-19)14(2)24-10-9-15-5-3-4-6-17(15)12-24/h3-8,11,14H,9-10,12H2,1-2H3
InChIKeyFLMDHCDLKLAJKJ-UHFFFAOYSA-N
XLogP4.30
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole with MolForge

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Related Compounds

4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyridin-2-one
CID 154782738
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]phenol
CID 86993111
2-[[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]methyl]quinazolin-4-amine
CID 78898819
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-3-ol
CID 110892569
N-benzyl-2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]acetamide
CID 78898091
1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120774953
4-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]phenol
CID 78898660
4-[5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazol-3-yl]-1H-pyrimidin-6-one
CID 136549289
3-(4-fluoro-3-methylphenyl)-5-[1-(4-pyridin-3-ylsulfonylpiperazin-1-yl)ethyl]-1,2,4-oxadiazole
CID 78896836
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82616661
(1S)-1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263585
3-tert-butyl-5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1,2,4-oxadiazole
CID 42943609

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole (CID 78881162) is 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole is Cc1cc(-c2noc(C(C)N3CCc4ccccc4C3)n2)ccc1F.
What is the InChIKey of 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is FLMDHCDLKLAJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O/c1-13-11-16(7-8-18(13)21)19-22-20(25-23-19)14(2)24-10-9-15-5-3-4-6-17(15)12-24/h3-8,11,14H,9-10,12H2,1-2H3.
What are the key properties of 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole?
5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 337.40 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78881162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).