1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one

C19H13F3N4O3 — CID 145423087

IUPAC1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
SMILESCOc1ccc(Cn2ccc(-c3noc(C(F)(F)F)n3)cc2=O)c2cccnc12
InChIInChI=1S/C19H13F3N4O3/c1-28-14-5-4-12(13-3-2-7-23-16(13)14)10-26-8-6-11(9-15(26)27)17-24-18(29-25-17)19(20,21)22/h2-9H,10H2,1H3
InChIKeyLXLGHEXVNUZQFP-UHFFFAOYSA-N
MW402.33 g/mol
LogP3.52
Rot. Bonds4

About 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one

1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one (PubChem CID 145423087) has the molecular formula C19H13F3N4O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
PubChem CID145423087
Molecular FormulaC19H13F3N4O3
Molecular Weight402.33 g/mol
Exact Mass402.09
IUPAC Name1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one
SMILESCOc1ccc(Cn2ccc(-c3noc(C(F)(F)F)n3)cc2=O)c2cccnc12
InChIInChI=1S/C19H13F3N4O3/c1-28-14-5-4-12(13-3-2-7-23-16(13)14)10-26-8-6-11(9-15(26)27)17-24-18(29-25-17)19(20,21)22/h2-9H,10H2,1H3
InChIKeyLXLGHEXVNUZQFP-UHFFFAOYSA-N
XLogP3.52
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?
The IUPAC name of 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one (CID 145423087) is 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?
The canonical SMILES for 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one is COc1ccc(Cn2ccc(-c3noc(C(F)(F)F)n3)cc2=O)c2cccnc12.
What is the InChIKey of 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?
The InChIKey is LXLGHEXVNUZQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4O3/c1-28-14-5-4-12(13-3-2-7-23-16(13)14)10-26-8-6-11(9-15(26)27)17-24-18(29-25-17)19(20,21)22/h2-9H,10H2,1H3.
What are the key properties of 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one?
1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one has a molecular weight of 402.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methoxyquinolin-5-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pyridin-2-one is sourced from PubChem (CID 145423087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).