5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole

C17H14FN5O3 — CID 54090361

IUPAC5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESCc1c2c(-c3nc(C4CCCO4)no3)ncn2c2cccc(F)c2[n+]1[O-]
InChIInChI=1S/C17H14FN5O3/c1-9-14-13(17-20-16(21-26-17)12-6-3-7-25-12)19-8-22(14)11-5-2-4-10(18)15(11)23(9)24/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyMTKQCGDMQIEBSQ-UHFFFAOYSA-N
MW355.33 g/mol
LogP2.47
Rot. Bonds2

About 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole

5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole (PubChem CID 54090361) has the molecular formula C17H14FN5O3 and a molecular weight of 355.33 g/mol. Its IUPAC name is 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole
PubChem CID54090361
Molecular FormulaC17H14FN5O3
Molecular Weight355.33 g/mol
Exact Mass355.11
IUPAC Name5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole
SMILESCc1c2c(-c3nc(C4CCCO4)no3)ncn2c2cccc(F)c2[n+]1[O-]
InChIInChI=1S/C17H14FN5O3/c1-9-14-13(17-20-16(21-26-17)12-6-3-7-25-12)19-8-22(14)11-5-2-4-10(18)15(11)23(9)24/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyMTKQCGDMQIEBSQ-UHFFFAOYSA-N
XLogP2.47
TPSA92.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.33
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole (CID 54090361) is 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole is Cc1c2c(-c3nc(C4CCCO4)no3)ncn2c2cccc(F)c2[n+]1[O-].
What is the InChIKey of 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole?
The InChIKey is MTKQCGDMQIEBSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O3/c1-9-14-13(17-20-16(21-26-17)12-6-3-7-25-12)19-8-22(14)11-5-2-4-10(18)15(11)23(9)24/h2,4-5,8,12H,3,6-7H2,1H3.
What are the key properties of 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole?
5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole has a molecular weight of 355.33 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(oxolan-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 54090361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).