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

C18H15ClN6O3 — CID 67886688

IUPAC7-chloro-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(Cl)ccc23)n1
InChIInChI=1S/C18H15ClN6O3/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
InChIKeyKEGSAPDPJFYOKK-UHFFFAOYSA-N
MW398.81 g/mol
LogP2.89
Rot. Bonds3

About 7-chloro-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-chloro-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 67886688) has the molecular formula C18H15ClN6O3 and a molecular weight of 398.81 g/mol. Its IUPAC name is 7-chloro-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-chloro-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 CID67886688
Molecular FormulaC18H15ClN6O3
Molecular Weight398.81 g/mol
Exact Mass398.09
IUPAC Name7-chloro-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(Cl)ccc23)n1
InChIInChI=1S/C18H15ClN6O3/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
InChIKeyKEGSAPDPJFYOKK-UHFFFAOYSA-N
XLogP2.89
TPSA116.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 7-chloro-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-chloro-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 67886688) is 7-chloro-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-chloro-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-chloro-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(Cl)ccc23)n1.
What is the InChIKey of 7-chloro-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 KEGSAPDPJFYOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN6O3/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-chloro-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-chloro-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 398.81 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-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 67886688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).