3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one

C24H15F2N3O2 — CID 162661576

IUPAC3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1-c1noc(=O)[nH]1
InChIInChI=1S/C24H15F2N3O2/c1-13-21(23-28-24(30)31-29-23)18-12-16(25)10-11-20(18)27-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)26/h2-12H,1H3,(H,28,29,30)
InChIKeyDZAOTDUJXDMXSW-UHFFFAOYSA-N
MW415.40 g/mol
LogP5.50
Rot. Bonds3

About 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 162661576) has the molecular formula C24H15F2N3O2 and a molecular weight of 415.40 g/mol. Its IUPAC name is 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID162661576
Molecular FormulaC24H15F2N3O2
Molecular Weight415.40 g/mol
Exact Mass415.11
IUPAC Name3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1-c1noc(=O)[nH]1
InChIInChI=1S/C24H15F2N3O2/c1-13-21(23-28-24(30)31-29-23)18-12-16(25)10-11-20(18)27-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)26/h2-12H,1H3,(H,28,29,30)
InChIKeyDZAOTDUJXDMXSW-UHFFFAOYSA-N
XLogP5.50
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.40
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one (CID 162661576) is 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one is Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is DZAOTDUJXDMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2N3O2/c1-13-21(23-28-24(30)31-29-23)18-12-16(25)10-11-20(18)27-22(13)15-8-6-14(7-9-15)17-4-2-3-5-19(17)26/h2-12H,1H3,(H,28,29,30).
What are the key properties of 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 415.40 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-fluoro-2-[4-(2-fluorophenyl)phenyl]-3-methylquinolin-4-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 162661576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).