5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C21H20F3N3O3 — CID 41328061

IUPAC5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2
InChIInChI=1S/C21H20F3N3O3/c1-28-17-9-13-6-7-27(11-15(13)10-18(17)29-2)12-19-25-20(26-30-19)14-4-3-5-16(8-14)21(22,23)24/h3-5,8-10H,6-7,11-12H2,1-2H3
InChIKeyUMSWTLMPKULCJA-UHFFFAOYSA-N
MW419.40 g/mol
LogP4.33
Rot. Bonds5

About 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 41328061) has the molecular formula C21H20F3N3O3 and a molecular weight of 419.40 g/mol. Its IUPAC name is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID41328061
Molecular FormulaC21H20F3N3O3
Molecular Weight419.40 g/mol
Exact Mass419.15
IUPAC Name5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCOc1cc2c(cc1OC)CN(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2
InChIInChI=1S/C21H20F3N3O3/c1-28-17-9-13-6-7-27(11-15(13)10-18(17)29-2)12-19-25-20(26-30-19)14-4-3-5-16(8-14)21(22,23)24/h3-5,8-10H,6-7,11-12H2,1-2H3
InChIKeyUMSWTLMPKULCJA-UHFFFAOYSA-N
XLogP4.33
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.40
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 41328061) is 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is COc1cc2c(cc1OC)CN(Cc1nc(-c3cccc(C(F)(F)F)c3)no1)CC2.
What is the InChIKey of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is UMSWTLMPKULCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3/c1-28-17-9-13-6-7-27(11-15(13)10-18(17)29-2)12-19-25-20(26-30-19)14-4-3-5-16(8-14)21(22,23)24/h3-5,8-10H,6-7,11-12H2,1-2H3.
What are the key properties of 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 419.40 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 41328061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).