tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

C17H18FN3O3 — CID 127045358

IUPACtert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21
InChIInChI=1S/C17H18FN3O3/c1-10(22)20-8-14-15(16(23)24-17(2,3)4)19-9-21(14)12-6-5-11(18)7-13(12)20/h5-7,9H,8H2,1-4H3
InChIKeyVRMNMGUOJGSWFA-UHFFFAOYSA-N
MW331.35 g/mol
LogP2.83
Rot. Bonds1

About tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate

tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (PubChem CID 127045358) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
PubChem CID127045358
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Nametert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate
SMILESCC(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21
InChIInChI=1S/C17H18FN3O3/c1-10(22)20-8-14-15(16(23)24-17(2,3)4)19-9-21(14)12-6-5-11(18)7-13(12)20/h5-7,9H,8H2,1-4H3
InChIKeyVRMNMGUOJGSWFA-UHFFFAOYSA-N
XLogP2.83
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate (CID 127045358) is tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is CC(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21.
What is the InChIKey of tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
The InChIKey is VRMNMGUOJGSWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-10(22)20-8-14-15(16(23)24-17(2,3)4)19-9-21(14)12-6-5-11(18)7-13(12)20/h5-7,9H,8H2,1-4H3.
What are the key properties of tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate?
tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate has a molecular weight of 331.35 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-acetyl-7-fluoro-4H-imidazo[1,5-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 127045358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).