2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole

C15H17F2N3O2 — CID 167840344

IUPAC2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)CCN(c1nnc(C(C)(F)F)o1)C2C
InChIInChI=1S/C15H17F2N3O2/c1-9-12-5-4-11(21-3)8-10(12)6-7-20(9)14-19-18-13(22-14)15(2,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHLNDEIXKDSYICK-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.31
Rot. Bonds3

About 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole

2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole (PubChem CID 167840344) has the molecular formula C15H17F2N3O2 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
PubChem CID167840344
Molecular FormulaC15H17F2N3O2
Molecular Weight309.32 g/mol
Exact Mass309.13
IUPAC Name2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
SMILESCOc1ccc2c(c1)CCN(c1nnc(C(C)(F)F)o1)C2C
InChIInChI=1S/C15H17F2N3O2/c1-9-12-5-4-11(21-3)8-10(12)6-7-20(9)14-19-18-13(22-14)15(2,16)17/h4-5,8-9H,6-7H2,1-3H3
InChIKeyHLNDEIXKDSYICK-UHFFFAOYSA-N
XLogP3.31
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole with MolForge

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Related Compounds

6-methoxy-1-methyl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 174915257
1-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 110314223
6-methoxy-N,N,1-trimethyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110314273
2-[(2-fluorophenyl)methyl]-6-methoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 69179698
(2-chlorophenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314259
(3,4-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314239
1-(2-chlorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 3024613
(3,5-dimethoxyphenyl)-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 110314237
(1S,12R)-5-methoxy-12-methyl-13-oxa-10-azatetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5,11(15)-tetraene-14,16-dione
CID 933517
1-(3-fluorophenyl)-6-methoxy-2-phenyl-3,4-dihydro-1H-isoquinoline
CID 13467513
6-methoxy-2-phenyl-1-(3,4,5-trifluorophenyl)-3,4-dihydro-1H-isoquinoline
CID 18172420
(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-thiophen-2-ylmethanone
CID 110314226

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole (CID 167840344) is 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole is COc1ccc2c(c1)CCN(c1nnc(C(C)(F)F)o1)C2C.
What is the InChIKey of 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The InChIKey is HLNDEIXKDSYICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2N3O2/c1-9-12-5-4-11(21-3)8-10(12)6-7-20(9)14-19-18-13(22-14)15(2,16)17/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole has a molecular weight of 309.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-5-(6-methoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 167840344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).