2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole

C18H13Cl2F2N3O — CID 166231052

IUPAC2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole
SMILESFc1ccc(F)c2c1CCN(Cc1nnc(-c3c(Cl)cccc3Cl)o1)C2
InChIInChI=1S/C18H13Cl2F2N3O/c19-12-2-1-3-13(20)17(12)18-24-23-16(26-18)9-25-7-6-10-11(8-25)15(22)5-4-14(10)21/h1-5H,6-9H2
InChIKeySWPJGMLBJYOPAE-UHFFFAOYSA-N
MW396.22 g/mol
LogP4.88
Rot. Bonds3

About 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole

2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole (PubChem CID 166231052) has the molecular formula C18H13Cl2F2N3O and a molecular weight of 396.22 g/mol. Its IUPAC name is 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole
PubChem CID166231052
Molecular FormulaC18H13Cl2F2N3O
Molecular Weight396.22 g/mol
Exact Mass395.04
IUPAC Name2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole
SMILESFc1ccc(F)c2c1CCN(Cc1nnc(-c3c(Cl)cccc3Cl)o1)C2
InChIInChI=1S/C18H13Cl2F2N3O/c19-12-2-1-3-13(20)17(12)18-24-23-16(26-18)9-25-7-6-10-11(8-25)15(22)5-4-14(10)21/h1-5H,6-9H2
InChIKeySWPJGMLBJYOPAE-UHFFFAOYSA-N
XLogP4.88
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.22
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole (CID 166231052) is 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole is Fc1ccc(F)c2c1CCN(Cc1nnc(-c3c(Cl)cccc3Cl)o1)C2.
What is the InChIKey of 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole?
The InChIKey is SWPJGMLBJYOPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F2N3O/c19-12-2-1-3-13(20)17(12)18-24-23-16(26-18)9-25-7-6-10-11(8-25)15(22)5-4-14(10)21/h1-5H,6-9H2.
What are the key properties of 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole?
2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole has a molecular weight of 396.22 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole is sourced from PubChem (CID 166231052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).