methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate

C21H21F3N2O2 — CID 172543282

IUPACmethyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
SMILESCOC(=O)[C@@H]1CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C21H21F3N2O2/c1-28-20(27)14-10-11-25-17(12-14)13-26(19-5-3-2-4-18(19)25)16-8-6-15(7-9-16)21(22,23)24/h2-9,14,17H,10-13H2,1H3/t14-,17+/m1/s1
InChIKeyFRIVNLMGIMOQHY-PBHICJAKSA-N
MW390.41 g/mol
LogP4.62
Rot. Bonds2

About methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate

methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate (PubChem CID 172543282) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate.

Molecular Properties

Compound Namemethyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
PubChem CID172543282
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Namemethyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate
SMILESCOC(=O)[C@@H]1CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1
InChIInChI=1S/C21H21F3N2O2/c1-28-20(27)14-10-11-25-17(12-14)13-26(19-5-3-2-4-18(19)25)16-8-6-15(7-9-16)21(22,23)24/h2-9,14,17H,10-13H2,1H3/t14-,17+/m1/s1
InChIKeyFRIVNLMGIMOQHY-PBHICJAKSA-N
XLogP4.62
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate with MolForge

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Related Compounds

(6aS,8S)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172542995
1-chloro-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543367
(6aS,8R)-8-methyl-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543035
(10S,12R)-4-methyl-8-[4-(trifluoromethyl)phenyl]-1,3,8-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene-12-carboxylic acid
CID 172543122
(6aR,8S)-8-fluoro-5-[4-(trifluoromethyl)phenyl]-6a,7,9,10-tetrahydro-6H-pyrido[1,2-a]quinoxaline-8-carboxylic acid
CID 172543200
6-[4-(trifluoromethyl)phenyl]-1,2,3,4,4a,5-hexahydropyrazino[1,2-a]quinoxaline
CID 172543039
[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl] N-methylcarbamate
CID 172543309
N-[(4S,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]acetamide
CID 172543149
1-methyl-3-[(4R,6R)-8-[4-(trifluoromethyl)phenyl]-2,8,13-triazatricyclo[7.4.0.02,6]trideca-1(9),10,12-trien-4-yl]urea
CID 172543072
cyclopropyl-[8-[4-(trifluoromethyl)phenyl]-1,3,8,12-tetrazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]methanone
CID 172543236
methyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187262
N-[[1-methylsulfonyl-4-[4-(trifluoromethyl)phenyl]-2,3-dihydroquinoxalin-2-yl]methyl]prop-2-enamide
CID 172543276

Frequently Asked Questions

What is the IUPAC name of methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate?
The IUPAC name of methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate (CID 172543282) is methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate.
What is the SMILES notation for methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate?
The canonical SMILES for methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate is COC(=O)[C@@H]1CCN2c3ccccc3N(c3ccc(C(F)(F)F)cc3)C[C@@H]2C1.
What is the InChIKey of methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate?
The InChIKey is FRIVNLMGIMOQHY-PBHICJAKSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-28-20(27)14-10-11-25-17(12-14)13-26(19-5-3-2-4-18(19)25)16-8-6-15(7-9-16)21(22,23)24/h2-9,14,17H,10-13H2,1H3/t14-,17+/m1/s1.
What are the key properties of methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate?
methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate has a molecular weight of 390.41 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6aS,8R)-5-[4-(trifluoromethyl)phenyl]-6,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-8-carboxylate is sourced from PubChem (CID 172543282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).