tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

C23H25BrF3N3O4S — CID 166864487

IUPACtert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C23H25BrF3N3O4S/c1-22(2,3)34-21(31)28-9-10-29-17(13-28)14-30(20-12-16(24)7-8-19(20)29)35(32,33)18-6-4-5-15(11-18)23(25,26)27/h4-8,11-12,17H,9-10,13-14H2,1-3H3
InChIKeySKXVFZQJFZPYPI-UHFFFAOYSA-N
MW576.44 g/mol
LogP5.10
Rot. Bonds2

About tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate

tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (PubChem CID 166864487) has the molecular formula C23H25BrF3N3O4S and a molecular weight of 576.44 g/mol. Its IUPAC name is tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
PubChem CID166864487
Molecular FormulaC23H25BrF3N3O4S
Molecular Weight576.44 g/mol
Exact Mass575.07
IUPAC Nametert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C23H25BrF3N3O4S/c1-22(2,3)34-21(31)28-9-10-29-17(13-28)14-30(20-12-16(24)7-8-19(20)29)35(32,33)18-6-4-5-15(11-18)23(25,26)27/h4-8,11-12,17H,9-10,13-14H2,1-3H3
InChIKeySKXVFZQJFZPYPI-UHFFFAOYSA-N
XLogP5.10
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 163609792
butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 156901736
tert-butyl 8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864416
(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658494
(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
CID 154658500
tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate
CID 155021188
tert-butyl 2-[[(6aS)-3-bromo-5-(3-methylphenyl)sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-yl]oxy]acetate
CID 163531758
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
(4aS)-8-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carbothioamide
CID 155021302
1-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethoxy)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]ethanone
CID 155021162
tert-butyl 2-(3-bromophenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 68712539

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The IUPAC name of tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate (CID 166864487) is tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is CC(C)(C)OC(=O)N1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2C1.
What is the InChIKey of tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
The InChIKey is SKXVFZQJFZPYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrF3N3O4S/c1-22(2,3)34-21(31)28-9-10-29-17(13-28)14-30(20-12-16(24)7-8-19(20)29)35(32,33)18-6-4-5-15(11-18)23(25,26)27/h4-8,11-12,17H,9-10,13-14H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate?
tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate has a molecular weight of 576.44 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate is sourced from PubChem (CID 166864487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).