(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile

C20H17BrF3N3O2S — CID 154658500

IUPAC(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
SMILESN#C[C@H]1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C20H17BrF3N3O2S/c21-15-4-5-18-19(10-15)27(12-16-8-13(11-25)6-7-26(16)18)30(28,29)17-3-1-2-14(9-17)20(22,23)24/h1-5,9-10,13,16H,6-8,12H2/t13-,16-/m0/s1
InChIKeyAXFJQSODTNGAPZ-BBRMVZONSA-N
MW500.34 g/mol
LogP4.79
Rot. Bonds2

About (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile

(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile (PubChem CID 154658500) has the molecular formula C20H17BrF3N3O2S and a molecular weight of 500.34 g/mol. Its IUPAC name is (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile.

Molecular Properties

Compound Name(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
PubChem CID154658500
Molecular FormulaC20H17BrF3N3O2S
Molecular Weight500.34 g/mol
Exact Mass499.02
IUPAC Name(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
SMILESN#C[C@H]1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C20H17BrF3N3O2S/c21-15-4-5-18-19(10-15)27(12-16-8-13(11-25)6-7-26(16)18)30(28,29)17-3-1-2-14(9-17)20(22,23)24/h1-5,9-10,13,16H,6-8,12H2/t13-,16-/m0/s1
InChIKeyAXFJQSODTNGAPZ-BBRMVZONSA-N
XLogP4.79
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.34
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile with MolForge

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Related Compounds

(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658494
tert-butyl 8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 166864487
butyl (4aS)-8-bromo-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 156901736
(6aS,8S)-3-[3-(difluoromethoxy)-5-fluorophenyl]-8-methyl-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline
CID 166937052
(6aS)-3-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
CID 154658488
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
(3aS)-7-[3-(difluoromethoxy)-5-fluorophenyl]-5-[3-(trifluoromethyl)phenyl]sulfonyl-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 155021247
(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 6558107
tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 163609792
3-[(4aS)-8-[(E)-2-[2-chloro-6-(trifluoromethyl)phenyl]ethenyl]-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propan-1-ol
CID 166864401
tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate
CID 155021188
(2S)-3-[(4aS)-8-(2,2,6,6-tetramethyl-3H-pyran-4-yl)-6-[3-(trifluoromethyl)phenyl]sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxalin-3-yl]propane-1,2-diol
CID 155021337

Frequently Asked Questions

What is the IUPAC name of (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile?
The IUPAC name of (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile (CID 154658500) is (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile.
What is the SMILES notation for (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile?
The canonical SMILES for (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile is N#C[C@H]1CCN2c3ccc(Br)cc3N(S(=O)(=O)c3cccc(C(F)(F)F)c3)C[C@@H]2C1.
What is the InChIKey of (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile?
The InChIKey is AXFJQSODTNGAPZ-BBRMVZONSA-N. The full InChI is InChI=1S/C20H17BrF3N3O2S/c21-15-4-5-18-19(10-15)27(12-16-8-13(11-25)6-7-26(16)18)30(28,29)17-3-1-2-14(9-17)20(22,23)24/h1-5,9-10,13,16H,6-8,12H2/t13-,16-/m0/s1.
What are the key properties of (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile?
(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile has a molecular weight of 500.34 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile is sourced from PubChem (CID 154658500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).