2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole

C13H13F2N3O — CID 138045420

IUPAC2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
SMILESCC1c2ccccc2CCN1c1nnc(C(F)F)o1
InChIInChI=1S/C13H13F2N3O/c1-8-10-5-3-2-4-9(10)6-7-18(8)13-17-16-12(19-13)11(14)15/h2-5,8,11H,6-7H2,1H3
InChIKeyVVAQDCIHQASFJQ-UHFFFAOYSA-N
MW265.26 g/mol
LogP3.13
Rot. Bonds2

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

2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole (PubChem CID 138045420) has the molecular formula C13H13F2N3O and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
PubChem CID138045420
Molecular FormulaC13H13F2N3O
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole
SMILESCC1c2ccccc2CCN1c1nnc(C(F)F)o1
InChIInChI=1S/C13H13F2N3O/c1-8-10-5-3-2-4-9(10)6-7-18(8)13-17-16-12(19-13)11(14)15/h2-5,8,11H,6-7H2,1H3
InChIKeyVVAQDCIHQASFJQ-UHFFFAOYSA-N
XLogP3.13
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(difluoromethyl)-N-[(5S)-7,7-dimethyl-5,6,8,9-tetrahydrobenzo[7]annulen-5-yl]-1,3,4-oxadiazol-2-amine
CID 164640894
(1R)-2-hydroxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 14951933
1-methyl-3,4-dihydro-1H-isoquinolin-2-amine
CID 23043046
2-[4-(difluoromethylsulfonyl)phenyl]-1-methyl-3,4-dihydro-1H-isoquinoline
CID 133428832
2-(difluoromethyl)-5-[(4R)-4-pyrazolo[1,5-a]pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-1,3,4-oxadiazole
CID 169165311
(1S)-2-(3,5-dimethylphenyl)-1-methyl-3,4-dihydro-1H-isoquinoline
CID 175310429
1-methyl-2-(2-pyrimidin-2-ylpyrimidin-5-yl)-3,4-dihydro-1H-isoquinoline
CID 153364917
1-methyl-2-pyrimidin-4-yl-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 142625962
[(1R)-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]methanol
CID 139381518
5-methyl-3-[[5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)tetrazol-1-yl]methyl]-1,2-oxazole
CID 138054072
6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrido[2,3-b]pyrazine
CID 133343862
(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)carbamic acid
CID 54262288

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole (CID 138045420) is 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole is CC1c2ccccc2CCN1c1nnc(C(F)F)o1.
What is the InChIKey of 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
The InChIKey is VVAQDCIHQASFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N3O/c1-8-10-5-3-2-4-9(10)6-7-18(8)13-17-16-12(19-13)11(14)15/h2-5,8,11H,6-7H2,1H3.
What are the key properties of 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole?
2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole has a molecular weight of 265.26 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 138045420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).