5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

C19H11ClFN5O2 — CID 67886994

IUPAC5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1c2c(-c3nc(-c4ccc(F)cc4)no3)ncn2c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C19H11ClFN5O2/c1-10-17-16(19-23-18(24-28-19)11-2-5-13(21)6-3-11)22-9-25(17)14-7-4-12(20)8-15(14)26(10)27/h2-9H,1H3
InChIKeyFIJPDSRJAXOGHT-UHFFFAOYSA-N
MW395.78 g/mol
LogP3.94
Rot. Bonds2

About 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole

5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 67886994) has the molecular formula C19H11ClFN5O2 and a molecular weight of 395.78 g/mol. Its IUPAC name is 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
PubChem CID67886994
Molecular FormulaC19H11ClFN5O2
Molecular Weight395.78 g/mol
Exact Mass395.06
IUPAC Name5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
SMILESCc1c2c(-c3nc(-c4ccc(F)cc4)no3)ncn2c2ccc(Cl)cc2[n+]1[O-]
InChIInChI=1S/C19H11ClFN5O2/c1-10-17-16(19-23-18(24-28-19)11-2-5-13(21)6-3-11)22-9-25(17)14-7-4-12(20)8-15(14)26(10)27/h2-9H,1H3
InChIKeyFIJPDSRJAXOGHT-UHFFFAOYSA-N
XLogP3.94
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.78
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole (CID 67886994) is 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is Cc1c2c(-c3nc(-c4ccc(F)cc4)no3)ncn2c2ccc(Cl)cc2[n+]1[O-].
What is the InChIKey of 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is FIJPDSRJAXOGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClFN5O2/c1-10-17-16(19-23-18(24-28-19)11-2-5-13(21)6-3-11)22-9-25(17)14-7-4-12(20)8-15(14)26(10)27/h2-9H,1H3.
What are the key properties of 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole?
5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 395.78 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 67886994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).