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

C17H11FN6O3 — CID 54029123

IUPAC7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
SMILESCc1c2c(-c3nc(C4(O)CC4)no3)ncn2c2ccc(F)c(C#N)c2[n+]1[O-]
InChIInChI=1S/C17H11FN6O3/c1-8-13-12(15-21-16(22-27-15)17(25)4-5-17)20-7-23(13)11-3-2-10(18)9(6-19)14(11)24(8)26/h2-3,7,25H,4-5H2,1H3
InChIKeyLEIDMXMORSFLBK-UHFFFAOYSA-N
MW366.31 g/mol
LogP1.47
Rot. Bonds2

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

7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile (PubChem CID 54029123) has the molecular formula C17H11FN6O3 and a molecular weight of 366.31 g/mol. Its IUPAC name is 7-fluoro-3-[3-(1-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
PubChem CID54029123
Molecular FormulaC17H11FN6O3
Molecular Weight366.31 g/mol
Exact Mass366.09
IUPAC Name7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile
SMILESCc1c2c(-c3nc(C4(O)CC4)no3)ncn2c2ccc(F)c(C#N)c2[n+]1[O-]
InChIInChI=1S/C17H11FN6O3/c1-8-13-12(15-21-16(22-27-15)17(25)4-5-17)20-7-23(13)11-3-2-10(18)9(6-19)14(11)24(8)26/h2-3,7,25H,4-5H2,1H3
InChIKeyLEIDMXMORSFLBK-UHFFFAOYSA-N
XLogP1.47
TPSA127.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-[3-(1-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile (CID 54029123) is 7-fluoro-3-[3-(1-hydroxycyclopropyl)-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-hydroxycyclopropyl)-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-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile is Cc1c2c(-c3nc(C4(O)CC4)no3)ncn2c2ccc(F)c(C#N)c2[n+]1[O-].
What is the InChIKey of 7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
The InChIKey is LEIDMXMORSFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN6O3/c1-8-13-12(15-21-16(22-27-15)17(25)4-5-17)20-7-23(13)11-3-2-10(18)9(6-19)14(11)24(8)26/h2-3,7,25H,4-5H2,1H3.
What are the key properties of 7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile?
7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile has a molecular weight of 366.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-6-carbonitrile is sourced from PubChem (CID 54029123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).