3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole

C22H24FN3O2 — CID 56550247

IUPAC3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)CN(CCCc1nc(-c3ccc(C)c(F)c3)no1)CC2
InChIInChI=1S/C22H24FN3O2/c1-15-5-6-17(13-20(15)23)22-24-21(28-25-22)4-3-10-26-11-9-16-7-8-19(27-2)12-18(16)14-26/h5-8,12-13H,3-4,9-11,14H2,1-2H3
InChIKeyVXXYNQASINFOSQ-UHFFFAOYSA-N
MW381.45 g/mol
LogP4.18
Rot. Bonds6

About 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole

3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole (PubChem CID 56550247) has the molecular formula C22H24FN3O2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole
PubChem CID56550247
Molecular FormulaC22H24FN3O2
Molecular Weight381.45 g/mol
Exact Mass381.19
IUPAC Name3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole
SMILESCOc1ccc2c(c1)CN(CCCc1nc(-c3ccc(C)c(F)c3)no1)CC2
InChIInChI=1S/C22H24FN3O2/c1-15-5-6-17(13-20(15)23)22-24-21(28-25-22)4-3-10-26-11-9-16-7-8-19(27-2)12-18(16)14-26/h5-8,12-13H,3-4,9-11,14H2,1-2H3
InChIKeyVXXYNQASINFOSQ-UHFFFAOYSA-N
XLogP4.18
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(3-fluoro-4-methylphenyl)-5-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]-1,2,4-oxadiazole
CID 51339767
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851570
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 20851572
3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
CID 89053369
3-[(2S)-1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]pyrrolidin-2-yl]propan-1-ol
CID 95353156
2-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl-methylamino]ethanol
CID 111102002
3-(3-fluoro-4-methylphenyl)-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
CID 51081883
3-(3-fluoro-4-methylphenyl)-5-[[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]methyl]-1,2,4-oxadiazole
CID 51333661
4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456823
4-[4-[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]butyl]morpholine
CID 154631714
methyl 1-[3-[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56550614
(6-methoxy-1H-indol-2-yl)-[4-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]piperazin-1-yl]methanone
CID 46446148

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole (CID 56550247) is 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole is COc1ccc2c(c1)CN(CCCc1nc(-c3ccc(C)c(F)c3)no1)CC2.
What is the InChIKey of 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole?
The InChIKey is VXXYNQASINFOSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O2/c1-15-5-6-17(13-20(15)23)22-24-21(28-25-22)4-3-10-26-11-9-16-7-8-19(27-2)12-18(16)14-26/h5-8,12-13H,3-4,9-11,14H2,1-2H3.
What are the key properties of 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole?
3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole has a molecular weight of 381.45 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-methylphenyl)-5-[3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1,2,4-oxadiazole is sourced from PubChem (CID 56550247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).