1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C22H18FN3O2 — CID 50800470

IUPAC1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(C3CC3)nc3ccccc23)OC1c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O2/c1-13(27)26-22(15-8-10-16(23)11-9-15)28-21(25-26)18-12-20(14-6-7-14)24-19-5-3-2-4-17(18)19/h2-5,8-12,14,22H,6-7H2,1H3
InChIKeyOVRQGSFHOSIAMI-UHFFFAOYSA-N
MW375.40 g/mol
LogP4.49
Rot. Bonds3

About 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 50800470) has the molecular formula C22H18FN3O2 and a molecular weight of 375.40 g/mol. Its IUPAC name is 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID50800470
Molecular FormulaC22H18FN3O2
Molecular Weight375.40 g/mol
Exact Mass375.14
IUPAC Name1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCC(=O)N1N=C(c2cc(C3CC3)nc3ccccc23)OC1c1ccc(F)cc1
InChIInChI=1S/C22H18FN3O2/c1-13(27)26-22(15-8-10-16(23)11-9-15)28-21(25-26)18-12-20(14-6-7-14)24-19-5-3-2-4-17(18)19/h2-5,8-12,14,22H,6-7H2,1H3
InChIKeyOVRQGSFHOSIAMI-UHFFFAOYSA-N
XLogP4.49
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 50800470) is 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is CC(=O)N1N=C(c2cc(C3CC3)nc3ccccc23)OC1c1ccc(F)cc1.
What is the InChIKey of 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is OVRQGSFHOSIAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O2/c1-13(27)26-22(15-8-10-16(23)11-9-15)28-21(25-26)18-12-20(14-6-7-14)24-19-5-3-2-4-17(18)19/h2-5,8-12,14,22H,6-7H2,1H3.
What are the key properties of 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 375.40 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-cyclopropylquinolin-4-yl)-2-(4-fluorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 50800470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).