[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C21H16FN3O5 — CID 46682070

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccco3)cc(C(=O)OCC(=O)NCc3ccc(F)cc3)c12
InChIInChI=1S/C21H16FN3O5/c1-12-19-15(9-16(17-3-2-8-28-17)24-20(19)30-25-12)21(27)29-11-18(26)23-10-13-4-6-14(22)7-5-13/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyGPQBYNKDGHPNMN-UHFFFAOYSA-N
MW409.37 g/mol
LogP3.40
Rot. Bonds6

About [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 46682070) has the molecular formula C21H16FN3O5 and a molecular weight of 409.37 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID46682070
Molecular FormulaC21H16FN3O5
Molecular Weight409.37 g/mol
Exact Mass409.11
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(-c3ccco3)cc(C(=O)OCC(=O)NCc3ccc(F)cc3)c12
InChIInChI=1S/C21H16FN3O5/c1-12-19-15(9-16(17-3-2-8-28-17)24-20(19)30-25-12)21(27)29-11-18(26)23-10-13-4-6-14(22)7-5-13/h2-9H,10-11H2,1H3,(H,23,26)
InChIKeyGPQBYNKDGHPNMN-UHFFFAOYSA-N
XLogP3.40
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(butylamino)-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682004
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46681787
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 35732647
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485172
[2-(benzylamino)-2-oxoethyl] 6-(2,5-dimethylfuran-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485511
N-ethyl-6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 47138995
[2-(furan-2-ylmethylamino)-2-oxoethyl] 6-(2,5-dimethylthiophen-3-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 46682109
6-(furan-2-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 17425774
[2-[(2-methoxydibenzofuran-3-yl)amino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55485597
[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
CID 55563261
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2369156
6-(furan-2-yl)-3-methyl-N-(2,2,2-trifluoroethyl)-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 18133213

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 46682070) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(-c3ccco3)cc(C(=O)OCC(=O)NCc3ccc(F)cc3)c12.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is GPQBYNKDGHPNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5/c1-12-19-15(9-16(17-3-2-8-28-17)24-20(19)30-25-12)21(27)29-11-18(26)23-10-13-4-6-14(22)7-5-13/h2-9H,10-11H2,1H3,(H,23,26).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 409.37 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 6-(furan-2-yl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 46682070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).