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

C16H14ClN5O3 — CID 67888905

IUPAC2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCc1c2c(-c3noc(C(C)CO)n3)ncn2c2cccc(Cl)c2[n+]1[O-]
InChIInChI=1S/C16H14ClN5O3/c1-8(6-23)16-19-15(20-25-16)12-13-9(2)22(24)14-10(17)4-3-5-11(14)21(13)7-18-12/h3-5,7-8,23H,6H2,1-2H3
InChIKeyVBEMOVUOEMTIRX-UHFFFAOYSA-N
MW359.77 g/mol
LogP2.23
Rot. Bonds3

About 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol

2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol (PubChem CID 67888905) has the molecular formula C16H14ClN5O3 and a molecular weight of 359.77 g/mol. Its IUPAC name is 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol.

Molecular Properties

Compound Name2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
PubChem CID67888905
Molecular FormulaC16H14ClN5O3
Molecular Weight359.77 g/mol
Exact Mass359.08
IUPAC Name2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol
SMILESCc1c2c(-c3noc(C(C)CO)n3)ncn2c2cccc(Cl)c2[n+]1[O-]
InChIInChI=1S/C16H14ClN5O3/c1-8(6-23)16-19-15(20-25-16)12-13-9(2)22(24)14-10(17)4-3-5-11(14)21(13)7-18-12/h3-5,7-8,23H,6H2,1-2H3
InChIKeyVBEMOVUOEMTIRX-UHFFFAOYSA-N
XLogP2.23
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-5-(2,4-difluorophenyl)-1,2,4-oxadiazole
CID 67887376
1-[5-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-3-yl]cyclopropan-1-ol
CID 67886842
5-butan-2-yl-6-chloro-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxalin-4-one
CID 67887047
7-chloro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxo-5-(oxolan-2-ylmethyl)imidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67889759
7-chloro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-(2-morpholin-4-ylethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67886701
5-(2-methoxyethyl)-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]imidazo[1,5-a]quinoxalin-4-one
CID 67886449
5-butan-2-yl-7-fluoro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67886988
7-chloro-5-(2-methoxyethyl)-3-[5-(1-methoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67887223
7-fluoro-3-[5-(1-hydroxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-(2-morpholin-4-ylethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67888335
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
5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 67886994
6-fluoro-3-[5-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-3-yl]-5-(1-hydroxypropan-2-yl)imidazo[1,5-a]quinoxalin-4-one
CID 67888110

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The IUPAC name of 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol (CID 67888905) is 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol.
What is the SMILES notation for 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The canonical SMILES for 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol is Cc1c2c(-c3noc(C(C)CO)n3)ncn2c2cccc(Cl)c2[n+]1[O-].
What is the InChIKey of 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
The InChIKey is VBEMOVUOEMTIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O3/c1-8(6-23)16-19-15(20-25-16)12-13-9(2)22(24)14-10(17)4-3-5-11(14)21(13)7-18-12/h3-5,7-8,23H,6H2,1-2H3.
What are the key properties of 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol?
2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol has a molecular weight of 359.77 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-5-yl]propan-1-ol is sourced from PubChem (CID 67888905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).