methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate

C17H17ClN4O3 — CID 58575100

IUPACmethyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c3nnc(C4CCOCC4)n3c2cc1C
InChIInChI=1S/C17H17ClN4O3/c1-9-7-13-12(8-11(9)17(23)24-2)19-14(18)16-21-20-15(22(13)16)10-3-5-25-6-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyBEMDWFGAJVZDES-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.92
Rot. Bonds2

About methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate

methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate (PubChem CID 58575100) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
PubChem CID58575100
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Namemethyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate
SMILESCOC(=O)c1cc2nc(Cl)c3nnc(C4CCOCC4)n3c2cc1C
InChIInChI=1S/C17H17ClN4O3/c1-9-7-13-12(8-11(9)17(23)24-2)19-14(18)16-21-20-15(22(13)16)10-3-5-25-6-4-10/h7-8,10H,3-6H2,1-2H3
InChIKeyBEMDWFGAJVZDES-UHFFFAOYSA-N
XLogP2.92
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The IUPAC name of methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate (CID 58575100) is methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate.
What is the SMILES notation for methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The canonical SMILES for methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate is COC(=O)c1cc2nc(Cl)c3nnc(C4CCOCC4)n3c2cc1C.
What is the InChIKey of methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
The InChIKey is BEMDWFGAJVZDES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-9-7-13-12(8-11(9)17(23)24-2)19-14(18)16-21-20-15(22(13)16)10-3-5-25-6-4-10/h7-8,10H,3-6H2,1-2H3.
What are the key properties of methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate?
methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate has a molecular weight of 360.80 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-8-methyl-1-(oxan-4-yl)-[1,2,4]triazolo[4,3-a]quinoxaline-7-carboxylate is sourced from PubChem (CID 58575100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).