5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C17H16FN3OS — CID 86959237

IUPAC5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC1c2cc(F)ccc2CCN1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C17H16FN3OS/c1-11-14-9-13(18)5-4-12(14)6-7-21(11)10-16-19-17(20-22-16)15-3-2-8-23-15/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyWBQDYWMMDUPIBF-UHFFFAOYSA-N
MW329.40 g/mol
LogP4.06
Rot. Bonds3

About 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 86959237) has the molecular formula C17H16FN3OS and a molecular weight of 329.40 g/mol. Its IUPAC name is 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID86959237
Molecular FormulaC17H16FN3OS
Molecular Weight329.40 g/mol
Exact Mass329.10
IUPAC Name5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESCC1c2cc(F)ccc2CCN1Cc1nc(-c2cccs2)no1
InChIInChI=1S/C17H16FN3OS/c1-11-14-9-13(18)5-4-12(14)6-7-21(11)10-16-19-17(20-22-16)15-3-2-8-23-15/h2-5,8-9,11H,6-7,10H2,1H3
InChIKeyWBQDYWMMDUPIBF-UHFFFAOYSA-N
XLogP4.06
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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Launch Full Analysis

Related Compounds

5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 18088979
5-[[(2S)-2-methylpiperidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51924350
5-[[2-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55627333
5-[[(2R)-2-methylpiperazin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 82713468
5-[(2-methylpiperazin-1-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole;hydrochloride
CID 119916503
3-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1,2-benzoxazole
CID 86959280
2-methyl-1-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 79370860
3-(3-bromophenyl)-5-[(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methyl]-1,2,4-oxadiazole
CID 55445463
2-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]benzonitrile
CID 86959144
[5-methyl-4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]morpholin-2-yl]methanol
CID 81213945
5-[[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 94136503
5-[[(2R)-2-(4-methylphenyl)pyrrolidin-1-yl]methyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 39976721

Frequently Asked Questions

What is the IUPAC name of 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 86959237) is 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is CC1c2cc(F)ccc2CCN1Cc1nc(-c2cccs2)no1.
What is the InChIKey of 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is WBQDYWMMDUPIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3OS/c1-11-14-9-13(18)5-4-12(14)6-7-21(11)10-16-19-17(20-22-16)15-3-2-8-23-15/h2-5,8-9,11H,6-7,10H2,1H3.
What are the key properties of 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 329.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-fluoro-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 86959237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).