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

C19H18BrF3N2O3S — CID 154658494

IUPAC(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CC(O)CCN2c2ccc(Br)cc21
InChIInChI=1S/C19H18BrF3N2O3S/c20-13-4-5-17-18(9-13)25(11-14-10-15(26)6-7-24(14)17)29(27,28)16-3-1-2-12(8-16)19(21,22)23/h1-5,8-9,14-15,26H,6-7,10-11H2/t14-,15?/m0/s1
InChIKeyKKLGUWAYBIAZRK-MLCCFXAWSA-N
MW491.33 g/mol
LogP4.01
Rot. Bonds2

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

(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol (PubChem CID 154658494) has the molecular formula C19H18BrF3N2O3S and a molecular weight of 491.33 g/mol. Its IUPAC name is (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol.

Molecular Properties

Compound Name(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
PubChem CID154658494
Molecular FormulaC19H18BrF3N2O3S
Molecular Weight491.33 g/mol
Exact Mass490.02
IUPAC Name(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol
SMILESO=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CC(O)CCN2c2ccc(Br)cc21
InChIInChI=1S/C19H18BrF3N2O3S/c20-13-4-5-17-18(9-13)25(11-14-10-15(26)6-7-24(14)17)29(27,28)16-3-1-2-12(8-16)19(21,22)23/h1-5,8-9,14-15,26H,6-7,10-11H2/t14-,15?/m0/s1
InChIKeyKKLGUWAYBIAZRK-MLCCFXAWSA-N
XLogP4.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.33
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(6aS,8S)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carbonitrile
CID 154658500
(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 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
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
tert-butyl (4aR)-8-bromo-6-(3-methylphenyl)sulfonyl-2,4,4a,5-tetrahydro-1H-pyrazino[1,2-a]quinoxaline-3-carboxylate
CID 163609792
(3R)-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3,7-diol
CID 122673037
(3aR)-5-(4-fluorophenyl)sulfonyl-7-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline
CID 6558107
tert-butyl 2-[4-[6-bromo-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydroquinoxalin-1-yl]butan-2-yloxy]acetate
CID 155021188
(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

Frequently Asked Questions

What is the IUPAC name of (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol?
The IUPAC name of (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol (CID 154658494) is (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol.
What is the SMILES notation for (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol?
The canonical SMILES for (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol is O=S(=O)(c1cccc(C(F)(F)F)c1)N1C[C@@H]2CC(O)CCN2c2ccc(Br)cc21.
What is the InChIKey of (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol?
The InChIKey is KKLGUWAYBIAZRK-MLCCFXAWSA-N. The full InChI is InChI=1S/C19H18BrF3N2O3S/c20-13-4-5-17-18(9-13)25(11-14-10-15(26)6-7-24(14)17)29(27,28)16-3-1-2-12(8-16)19(21,22)23/h1-5,8-9,14-15,26H,6-7,10-11H2/t14-,15?/m0/s1.
What are the key properties of (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol?
(6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol has a molecular weight of 491.33 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS)-3-bromo-5-[3-(trifluoromethyl)phenyl]sulfonyl-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxalin-8-ol is sourced from PubChem (CID 154658494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).