tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate

C23H28ClFN4O2 — CID 91377736

IUPACtert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN(c2nc3cc(F)c(Cl)cc3n3ccnc23)CCC1
InChIInChI=1S/C23H28ClFN4O2/c1-23(2,3)31-22(30)15-7-4-5-10-28(11-6-8-15)21-20-26-9-12-29(20)19-13-16(24)17(25)14-18(19)27-21/h9,12-15H,4-8,10-11H2,1-3H3
InChIKeyYVCWLAJHPQZRIJ-UHFFFAOYSA-N
MW446.95 g/mol
LogP5.40
Rot. Bonds2

About tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate

tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate (PubChem CID 91377736) has the molecular formula C23H28ClFN4O2 and a molecular weight of 446.95 g/mol. Its IUPAC name is tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate
PubChem CID91377736
Molecular FormulaC23H28ClFN4O2
Molecular Weight446.95 g/mol
Exact Mass446.19
IUPAC Nametert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CCCCN(c2nc3cc(F)c(Cl)cc3n3ccnc23)CCC1
InChIInChI=1S/C23H28ClFN4O2/c1-23(2,3)31-22(30)15-7-4-5-10-28(11-6-8-15)21-20-26-9-12-29(20)19-13-16(24)17(25)14-18(19)27-21/h9,12-15H,4-8,10-11H2,1-3H3
InChIKeyYVCWLAJHPQZRIJ-UHFFFAOYSA-N
XLogP5.40
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.95
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-chloro-4-(4-chloropiperazin-1-yl)-7-fluoroimidazo[1,2-a]quinoxaline
CID 88906287
8-chloro-7-fluoro-4-(4-methylpiperazin-1-yl)-[1,2,4]triazolo[4,3-a]quinoxaline
CID 58475826
tert-butyl (3R)-1-(3-fluoro-2-pyridinyl)pyrrolidine-3-carboxylate
CID 129371703
tert-butyl cyclododecanecarboxylate
CID 154013086
1-(6-chloro-1-cyclobutyl-5-fluorobenzimidazol-2-yl)-N-cyclopentylpiperidine-4-carboxamide
CID 67034729
2-chloro-5-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 87761077
tert-butyl 4-(6-methylimidazo[1,2-a]pyrazin-8-yl)piperazine-1-carboxylate
CID 10425966
methyl 5-chloro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 69198543
tert-butyl N-[(3R)-1-(2-chloropyrido[3,2-d]pyrimidin-4-yl)piperidin-3-yl]carbamate
CID 131746892
8-chloro-7-fluoro-2-methyl-4-(4-methylazocan-1-yl)-[1,3]oxazolo[4,5-c]quinoline
CID 123543134
methyl 1-(3-fluoro-2-pyridinyl)piperidine-3-carboxylate
CID 115538419
tert-butyl 3-(5-chloro-2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 169498666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate?
The IUPAC name of tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate (CID 91377736) is tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate.
What is the SMILES notation for tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate?
The canonical SMILES for tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate is CC(C)(C)OC(=O)C1CCCCN(c2nc3cc(F)c(Cl)cc3n3ccnc23)CCC1.
What is the InChIKey of tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate?
The InChIKey is YVCWLAJHPQZRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClFN4O2/c1-23(2,3)31-22(30)15-7-4-5-10-28(11-6-8-15)21-20-26-9-12-29(20)19-13-16(24)17(25)14-18(19)27-21/h9,12-15H,4-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate?
tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate has a molecular weight of 446.95 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(8-chloro-7-fluoroimidazo[1,2-a]quinoxalin-4-yl)azonane-5-carboxylate is sourced from PubChem (CID 91377736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).