2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole

C24H20FN3O — CID 20944380

IUPAC2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(C(c2nnc(-c3ccccc3)o2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H20FN3O/c25-21-12-10-18(11-13-21)22(28-15-14-17-6-4-5-9-20(17)16-28)24-27-26-23(29-24)19-7-2-1-3-8-19/h1-13,22H,14-16H2
InChIKeyFZSGJQUYHFMYGO-UHFFFAOYSA-N
MW385.44 g/mol
LogP5.02
Rot. Bonds4

About 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole

2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 20944380) has the molecular formula C24H20FN3O and a molecular weight of 385.44 g/mol. Its IUPAC name is 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID20944380
Molecular FormulaC24H20FN3O
Molecular Weight385.44 g/mol
Exact Mass385.16
IUPAC Name2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(C(c2nnc(-c3ccccc3)o2)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C24H20FN3O/c25-21-12-10-18(11-13-21)22(28-15-14-17-6-4-5-9-20(17)16-28)24-27-26-23(29-24)19-7-2-1-3-8-19/h1-13,22H,14-16H2
InChIKeyFZSGJQUYHFMYGO-UHFFFAOYSA-N
XLogP5.02
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole (CID 20944380) is 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccc(C(c2nnc(-c3ccccc3)o2)N2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is FZSGJQUYHFMYGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O/c25-21-12-10-18(11-13-21)22(28-15-14-17-6-4-5-9-20(17)16-28)24-27-26-23(29-24)19-7-2-1-3-8-19/h1-13,22H,14-16H2.
What are the key properties of 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole?
2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 385.44 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,4-dihydro-1H-isoquinolin-2-yl-(4-fluorophenyl)methyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 20944380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).