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

C18H13FN6O3 — CID 54075350

IUPAC7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
SMILESCOC1(c2noc(-c3ncn4c3c(C)[n+]([O-])c3c(C#N)c(F)ccc34)n2)CC1
InChIInChI=1S/C18H13FN6O3/c1-9-14-13(16-22-17(23-28-16)18(27-2)5-6-18)21-8-24(14)12-4-3-11(19)10(7-20)15(12)25(9)26/h3-4,8H,5-6H2,1-2H3
InChIKeyMJHIPBRBNUJMQA-UHFFFAOYSA-N
MW380.34 g/mol
LogP2.13
Rot. Bonds3

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

7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile (PubChem CID 54075350) has the molecular formula C18H13FN6O3 and a molecular weight of 380.34 g/mol. Its IUPAC name is 7-fluoro-3-[3-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
PubChem CID54075350
Molecular FormulaC18H13FN6O3
Molecular Weight380.34 g/mol
Exact Mass380.10
IUPAC Name7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
SMILESCOC1(c2noc(-c3ncn4c3c(C)[n+]([O-])c3c(C#N)c(F)ccc34)n2)CC1
InChIInChI=1S/C18H13FN6O3/c1-9-14-13(16-22-17(23-28-16)18(27-2)5-6-18)21-8-24(14)12-4-3-11(19)10(7-20)15(12)25(9)26/h3-4,8H,5-6H2,1-2H3
InChIKeyMJHIPBRBNUJMQA-UHFFFAOYSA-N
XLogP2.13
TPSA116.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 52.13
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-fluoro-3-[3-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile (CID 54075350) is 7-fluoro-3-[3-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile is COC1(c2noc(-c3ncn4c3c(C)[n+]([O-])c3c(C#N)c(F)ccc34)n2)CC1.
What is the InChIKey of 7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
The InChIKey is MJHIPBRBNUJMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN6O3/c1-9-14-13(16-22-17(23-28-16)18(27-2)5-6-18)21-8-24(14)12-4-3-11(19)10(7-20)15(12)25(9)26/h3-4,8H,5-6H2,1-2H3.
What are the key properties of 7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
7-fluoro-3-[3-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile has a molecular weight of 380.34 g/mol, XLogP of 2.13, 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-(1-methoxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile is sourced from PubChem (CID 54075350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).