(1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate

C17H17N3O4 — CID 118872383

IUPAC(1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]c(=O)c3cnc(C4CCCCC4)n3c2c1
InChIInChI=1S/C17H17N3O4/c21-16-14-9-18-15(10-4-2-1-3-5-10)20(14)13-8-11(24-17(22)23)6-7-12(13)19-16/h6-10H,1-5H2,(H,19,21)(H,22,23)
InChIKeyCZGZXFFKTRDRMI-UHFFFAOYSA-N
MW327.34 g/mol
LogP3.28
Rot. Bonds2

About (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate

(1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate (PubChem CID 118872383) has the molecular formula C17H17N3O4 and a molecular weight of 327.34 g/mol. Its IUPAC name is (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate
PubChem CID118872383
Molecular FormulaC17H17N3O4
Molecular Weight327.34 g/mol
Exact Mass327.12
IUPAC Name(1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate
SMILESO=C(O)Oc1ccc2[nH]c(=O)c3cnc(C4CCCCC4)n3c2c1
InChIInChI=1S/C17H17N3O4/c21-16-14-9-18-15(10-4-2-1-3-5-10)20(14)13-8-11(24-17(22)23)6-7-12(13)19-16/h6-10H,1-5H2,(H,19,21)(H,22,23)
InChIKeyCZGZXFFKTRDRMI-UHFFFAOYSA-N
XLogP3.28
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate?
The IUPAC name of (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate (CID 118872383) is (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate.
What is the SMILES notation for (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate?
The canonical SMILES for (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate is O=C(O)Oc1ccc2[nH]c(=O)c3cnc(C4CCCCC4)n3c2c1.
What is the InChIKey of (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate?
The InChIKey is CZGZXFFKTRDRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4/c21-16-14-9-18-15(10-4-2-1-3-5-10)20(14)13-8-11(24-17(22)23)6-7-12(13)19-16/h6-10H,1-5H2,(H,19,21)(H,22,23).
What are the key properties of (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate?
(1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate has a molecular weight of 327.34 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-4-oxo-5H-imidazo[1,5-a]quinoxalin-8-yl) hydrogen carbonate is sourced from PubChem (CID 118872383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).