[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate

C20H17FN2O4 — CID 42887003

IUPAC[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)OC(C)C(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C20H17FN2O4/c1-10-17-15(9-16(12-3-4-12)22-19(17)27-23-10)20(25)26-11(2)18(24)13-5-7-14(21)8-6-13/h5-9,11-12H,3-4H2,1-2H3
InChIKeyFBHFCDAKWDALKO-UHFFFAOYSA-N
MW368.36 g/mol
LogP3.98
Rot. Bonds5

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

[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (PubChem CID 42887003) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
PubChem CID42887003
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate
SMILESCc1noc2nc(C3CC3)cc(C(=O)OC(C)C(=O)c3ccc(F)cc3)c12
InChIInChI=1S/C20H17FN2O4/c1-10-17-15(9-16(12-3-4-12)22-19(17)27-23-10)20(25)26-11(2)18(24)13-5-7-14(21)8-6-13/h5-9,11-12H,3-4H2,1-2H3
InChIKeyFBHFCDAKWDALKO-UHFFFAOYSA-N
XLogP3.98
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The IUPAC name of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate (CID 42887003) is [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate.
What is the SMILES notation for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The canonical SMILES for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is Cc1noc2nc(C3CC3)cc(C(=O)OC(C)C(=O)c3ccc(F)cc3)c12.
What is the InChIKey of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
The InChIKey is FBHFCDAKWDALKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-10-17-15(9-16(12-3-4-12)22-19(17)27-23-10)20(25)26-11(2)18(24)13-5-7-14(21)8-6-13/h5-9,11-12H,3-4H2,1-2H3.
What are the key properties of [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate?
[1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-1-oxopropan-2-yl] 6-cyclopropyl-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 42887003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).