tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate

C20H25ClN4O3 — CID 22912879

IUPACtert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCN(C)C(=O)N1c2c(Cl)cccc2-n2cnc(C(=O)OC(C)(C)C)c2C1(C)C
InChIInChI=1S/C20H25ClN4O3/c1-19(2,3)28-17(26)14-16-20(4,5)25(18(27)23(6)7)15-12(21)9-8-10-13(15)24(16)11-22-14/h8-11H,1-7H3
InChIKeyLRKCMNAREPOERD-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.22
Rot. Bonds1

About tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 22912879) has the molecular formula C20H25ClN4O3 and a molecular weight of 404.90 g/mol. Its IUPAC name is tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID22912879
Molecular FormulaC20H25ClN4O3
Molecular Weight404.90 g/mol
Exact Mass404.16
IUPAC Nametert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCN(C)C(=O)N1c2c(Cl)cccc2-n2cnc(C(=O)OC(C)(C)C)c2C1(C)C
InChIInChI=1S/C20H25ClN4O3/c1-19(2,3)28-17(26)14-16-20(4,5)25(18(27)23(6)7)15-12(21)9-8-10-13(15)24(16)11-22-14/h8-11H,1-7H3
InChIKeyLRKCMNAREPOERD-UHFFFAOYSA-N
XLogP4.22
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate (CID 22912879) is tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate is CN(C)C(=O)N1c2c(Cl)cccc2-n2cnc(C(=O)OC(C)(C)C)c2C1(C)C.
What is the InChIKey of tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is LRKCMNAREPOERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN4O3/c1-19(2,3)28-17(26)14-16-20(4,5)25(18(27)23(6)7)15-12(21)9-8-10-13(15)24(16)11-22-14/h8-11H,1-7H3.
What are the key properties of tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 404.90 g/mol, XLogP of 4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-chloro-5-(dimethylcarbamoyl)-4,4-dimethylimidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 22912879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).