tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C22H20ClN3O3 — CID 10024513

IUPACtert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ncn2c1CN(C(=O)c1ccccc1Cl)c1ccccc1-2
InChIInChI=1S/C22H20ClN3O3/c1-22(2,3)29-21(28)19-18-12-25(20(27)14-8-4-5-9-15(14)23)16-10-6-7-11-17(16)26(18)13-24-19/h4-11,13H,12H2,1-3H3
InChIKeyBMTSRFVZGZFBJR-UHFFFAOYSA-N
MW409.87 g/mol
LogP4.64
Rot. Bonds2

About tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 10024513) has the molecular formula C22H20ClN3O3 and a molecular weight of 409.87 g/mol. Its IUPAC name is tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID10024513
Molecular FormulaC22H20ClN3O3
Molecular Weight409.87 g/mol
Exact Mass409.12
IUPAC Nametert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)c1ncn2c1CN(C(=O)c1ccccc1Cl)c1ccccc1-2
InChIInChI=1S/C22H20ClN3O3/c1-22(2,3)29-21(28)19-18-12-25(20(27)14-8-4-5-9-15(14)23)16-10-6-7-11-17(16)26(18)13-24-19/h4-11,13H,12H2,1-3H3
InChIKeyBMTSRFVZGZFBJR-UHFFFAOYSA-N
XLogP4.64
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 10024513) is tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)c1ccccc1Cl)c1ccccc1-2.
What is the InChIKey of tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is BMTSRFVZGZFBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O3/c1-22(2,3)29-21(28)19-18-12-25(20(27)14-8-4-5-9-15(14)23)16-10-6-7-11-17(16)26(18)13-24-19/h4-11,13H,12H2,1-3H3.
What are the key properties of tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 409.87 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(2-chlorobenzoyl)-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 10024513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).