[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate

C20H13F2N3O3 — CID 36757641

IUPAC[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2cc(F)ccc2cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H13F2N3O3/c1-11-16(8-13-4-7-15(22)9-17(13)23-11)20(26)27-10-18-24-19(25-28-18)12-2-5-14(21)6-3-12/h2-9H,10H2,1H3
InChIKeyCQKAZBARWREARM-UHFFFAOYSA-N
MW381.34 g/mol
LogP4.23
Rot. Bonds4

About [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate

[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate (PubChem CID 36757641) has the molecular formula C20H13F2N3O3 and a molecular weight of 381.34 g/mol. Its IUPAC name is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
PubChem CID36757641
Molecular FormulaC20H13F2N3O3
Molecular Weight381.34 g/mol
Exact Mass381.09
IUPAC Name[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate
SMILESCc1nc2cc(F)ccc2cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H13F2N3O3/c1-11-16(8-13-4-7-15(22)9-17(13)23-11)20(26)27-10-18-24-19(25-28-18)12-2-5-14(21)6-3-12/h2-9H,10H2,1H3
InChIKeyCQKAZBARWREARM-UHFFFAOYSA-N
XLogP4.23
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-bromo-4-fluorobenzoate
CID 8837591
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 8520210
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-amino-5-chlorobenzoate
CID 16600204
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylsulfonylbenzoate
CID 18171214
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 7-methoxy-2-methylquinoline-3-carboxylate
CID 18147585
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4,5-difluorobenzoate
CID 16528234
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 5-chloro-2-fluorobenzoate
CID 8624911
[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2,5-difluorobenzoate
CID 46856583
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-fluoro-4-methoxybenzoate
CID 8509452
(2-phenyl-1,3-oxazol-4-yl)methyl 7-fluoro-2-methylquinoline-3-carboxylate
CID 36757589
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-nitrobenzoate
CID 35185002

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The IUPAC name of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate (CID 36757641) is [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The canonical SMILES for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate is Cc1nc2cc(F)ccc2cc1C(=O)OCc1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
The InChIKey is CQKAZBARWREARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N3O3/c1-11-16(8-13-4-7-15(22)9-17(13)23-11)20(26)27-10-18-24-19(25-28-18)12-2-5-14(21)6-3-12/h2-9H,10H2,1H3.
What are the key properties of [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate?
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate has a molecular weight of 381.34 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 7-fluoro-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 36757641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).