[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

C19H16ClN3O2 — CID 5309782

IUPAC[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1nnc(Cc2ccc(Cl)cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16ClN3O2/c20-16-7-5-13(6-8-16)11-17-21-22-18(25-17)19(24)23-10-9-14-3-1-2-4-15(14)12-23/h1-8H,9-12H2
InChIKeyONUODZZNIWJRGB-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.51
Rot. Bonds3

About [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone

[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 5309782) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID5309782
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESO=C(c1nnc(Cc2ccc(Cl)cc2)o1)N1CCc2ccccc2C1
InChIInChI=1S/C19H16ClN3O2/c20-16-7-5-13(6-8-16)11-17-21-22-18(25-17)19(24)23-10-9-14-3-1-2-4-15(14)12-23/h1-8H,9-12H2
InChIKeyONUODZZNIWJRGB-UHFFFAOYSA-N
XLogP3.51
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 5309782) is [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is O=C(c1nnc(Cc2ccc(Cl)cc2)o1)N1CCc2ccccc2C1.
What is the InChIKey of [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is ONUODZZNIWJRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c20-16-7-5-13(6-8-16)11-17-21-22-18(25-17)19(24)23-10-9-14-3-1-2-4-15(14)12-23/h1-8H,9-12H2.
What are the key properties of [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone?
[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 353.81 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 5309782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).