2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole

C18H16ClN3O — CID 22432333

IUPAC2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole
SMILESClc1cccc(-c2nnc(CN3CCc4ccccc4C3)o2)c1
InChIInChI=1S/C18H16ClN3O/c19-16-7-3-6-14(10-16)18-21-20-17(23-18)12-22-9-8-13-4-1-2-5-15(13)11-22/h1-7,10H,8-9,11-12H2
InChIKeyJECOBRJJRKGHOV-UHFFFAOYSA-N
MW325.80 g/mol
LogP3.95
Rot. Bonds3

About 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole

2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole (PubChem CID 22432333) has the molecular formula C18H16ClN3O and a molecular weight of 325.80 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole
PubChem CID22432333
Molecular FormulaC18H16ClN3O
Molecular Weight325.80 g/mol
Exact Mass325.10
IUPAC Name2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole
SMILESClc1cccc(-c2nnc(CN3CCc4ccccc4C3)o2)c1
InChIInChI=1S/C18H16ClN3O/c19-16-7-3-6-14(10-16)18-21-20-17(23-18)12-22-9-8-13-4-1-2-5-15(13)11-22/h1-7,10H,8-9,11-12H2
InChIKeyJECOBRJJRKGHOV-UHFFFAOYSA-N
XLogP3.95
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.80
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)-1,3,4-oxadiazole
CID 157019802
2-(3-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 22432336
2-(3-chlorophenyl)-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
CID 43913168
2-(2-chloroethyl)-5-(3-chlorophenyl)-1,3,4-oxadiazole
CID 39347320
2-(2,4-dichlorophenyl)-5-(5,7-dihydro-4H-thieno[2,3-c]pyridin-6-ylmethyl)-1,3,4-oxadiazole
CID 71579662
[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylphosphonic acid
CID 155254162
2-(2,6-dichlorophenyl)-5-[(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-1,3,4-oxadiazole
CID 166231052
1-[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]propan-2-amine
CID 84700432
2-(azepan-1-ylmethyl)-5-(3-bromophenyl)-1,3,4-oxadiazole;hydrochloride
CID 126460668
2-(3,4-dihydro-2H-quinolin-1-ylmethyl)-5-(3-methylphenyl)-1,3,4-oxadiazole
CID 78821599
2-(4-chlorophenyl)-5-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole
CID 8688023
2-bromo-N-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl]aniline
CID 110652370

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole (CID 22432333) is 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole is Clc1cccc(-c2nnc(CN3CCc4ccccc4C3)o2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is JECOBRJJRKGHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O/c19-16-7-3-6-14(10-16)18-21-20-17(23-18)12-22-9-8-13-4-1-2-5-15(13)11-22/h1-7,10H,8-9,11-12H2.
What are the key properties of 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole?
2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 325.80 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 22432333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).