7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile

C18H15FN6O3 — CID 56994874

IUPAC7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
SMILESCOC(C)(C)c1noc(-c2ncn3c2c(C)[n+]([O-])c2c(C#N)c(F)ccc23)n1
InChIInChI=1S/C18H15FN6O3/c1-9-14-13(16-22-17(23-28-16)18(2,3)27-4)21-8-24(14)12-6-5-11(19)10(7-20)15(12)25(9)26/h5-6,8H,1-4H3
InChIKeyWRGRHHBLARYOII-UHFFFAOYSA-N
MW382.36 g/mol
LogP2.37
Rot. Bonds3

About 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile

7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile (PubChem CID 56994874) has the molecular formula C18H15FN6O3 and a molecular weight of 382.36 g/mol. Its IUPAC name is 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile.

Molecular Properties

Compound Name7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
PubChem CID56994874
Molecular FormulaC18H15FN6O3
Molecular Weight382.36 g/mol
Exact Mass382.12
IUPAC Name7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
SMILESCOC(C)(C)c1noc(-c2ncn3c2c(C)[n+]([O-])c2c(C#N)c(F)ccc23)n1
InChIInChI=1S/C18H15FN6O3/c1-9-14-13(16-22-17(23-28-16)18(2,3)27-4)21-8-24(14)12-6-5-11(19)10(7-20)15(12)25(9)26/h5-6,8H,1-4H3
InChIKeyWRGRHHBLARYOII-UHFFFAOYSA-N
XLogP2.37
TPSA116.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Cyclopropyl-1,2,4-oxadiazol-5-yl)-5-methyl-6-(trifluoromethyl)imidazo[1,5-a]quinoxalin-4-one
CID 19980342
7-Fluoro-3-[5-(2-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 53634332
7-Fluoro-3-[3-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 53668859
3-(4-Fluorophenyl)-5-(4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazole
CID 53751530
7-Fluoro-4-methyl-5-oxido-3-[3-(oxolan-2-yl)-1,2,4-oxadiazol-5-yl]imidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 53779375
5-(6-Fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 53790864
7-Fluoro-3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 53931745
7-Fluoro-4-methyl-3-[3-(5-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 53960881
1-[5-(7-Fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-3-yl]cyclopropan-1-ol
CID 53965614
7-Fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 54029123
7-Fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
CID 54075350
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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
The IUPAC name of 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile (CID 56994874) is 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile.
What is the SMILES notation for 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
The canonical SMILES for 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile is COC(C)(C)c1noc(-c2ncn3c2c(C)[n+]([O-])c2c(C#N)c(F)ccc23)n1.
What is the InChIKey of 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
The InChIKey is WRGRHHBLARYOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN6O3/c1-9-14-13(16-22-17(23-28-16)18(2,3)27-4)21-8-24(14)12-6-5-11(19)10(7-20)15(12)25(9)26/h5-6,8H,1-4H3.
What are the key properties of 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile has a molecular weight of 382.36 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile is sourced from PubChem (CID 56994874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).