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

C16H12ClN5O3 — CID 67886842

IUPAC1-[5-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-3-yl]cyclopropan-1-ol
SMILESCc1c2c(-c3nc(C4(O)CC4)no3)ncn2c2cccc(Cl)c2[n+]1[O-]
InChIInChI=1S/C16H12ClN5O3/c1-8-12-11(14-19-15(20-25-14)16(23)5-6-16)18-7-21(12)10-4-2-3-9(17)13(10)22(8)24/h2-4,7,23H,5-6H2,1H3
InChIKeyAGZLQLPAXZJLDG-UHFFFAOYSA-N
MW357.76 g/mol
LogP2.11
Rot. Bonds2

About 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

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 (PubChem CID 67886842) has the molecular formula C16H12ClN5O3 and a molecular weight of 357.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[5-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-3-yl]cyclopropan-1-ol
PubChem CID67886842
Molecular FormulaC16H12ClN5O3
Molecular Weight357.76 g/mol
Exact Mass357.06
IUPAC Name1-[5-(6-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-1,2,4-oxadiazol-3-yl]cyclopropan-1-ol
SMILESCc1c2c(-c3nc(C4(O)CC4)no3)ncn2c2cccc(Cl)c2[n+]1[O-]
InChIInChI=1S/C16H12ClN5O3/c1-8-12-11(14-19-15(20-25-14)16(23)5-6-16)18-7-21(12)10-4-2-3-9(17)13(10)22(8)24/h2-4,7,23H,5-6H2,1H3
InChIKeyAGZLQLPAXZJLDG-UHFFFAOYSA-N
XLogP2.11
TPSA103.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.76
LogP ≤ 52.11
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

6-chloro-3-[3-(1-hydroxycyclopentyl)-1,2,4-oxadiazol-5-yl]-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 67887520
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
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
5-(7-fluoro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(1-methoxycyclopentyl)-1,2,4-oxadiazole
CID 67887431
3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-5-(pyridin-2-ylmethyl)imidazo[1,5-a]quinoxalin-4-one
CID 67887662
6-chloro-3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-5-propan-2-ylimidazo[1,5-a]quinoxalin-4-one
CID 67886933
3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-5-(2-morpholin-4-ylethyl)imidazo[1,5-a]quinoxalin-4-one
CID 67887544
5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(2-methylcyclopropyl)-1,2,4-oxadiazole
CID 67889552
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
7-chloro-3-[3-(1-hydroxycyclopropyl)-1,2,4-oxadiazol-5-yl]-5-(2-morpholin-4-ylethyl)-4-oxoimidazo[1,5-a]quinoxaline-6-carbonitrile
CID 67886730
6-chloro-3-[3-(1-methoxycyclopentyl)-1,2,4-oxadiazol-5-yl]-5-(2-morpholin-4-ylethyl)imidazo[1,5-a]quinoxalin-4-one
CID 56635280
5-(7-chloro-4-methyl-5-oxidoimidazo[1,5-a]quinoxalin-5-ium-3-yl)-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 67886994

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2c(-c3nc(C4(O)CC4)no3)ncn2c2cccc(Cl)c2[n+]1[O-].
What is the InChIKey of 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?
The InChIKey is AGZLQLPAXZJLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN5O3/c1-8-12-11(14-19-15(20-25-14)16(23)5-6-16)18-7-21(12)10-4-2-3-9(17)13(10)22(8)24/h2-4,7,23H,5-6H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 357.76 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67886842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).