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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 06:46:39 UTC

Update Date

2021-09-26 23:00:59 UTC

HMDB ID

HMDB0249864

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline

Description

4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline, also known as CGS 12066B, belongs to the class of organic compounds known as pyrroloquinoxalines. These are organic heterocyclic compounds containing a pyrrole ring fused to a quinoxaline ring system. Based on a literature review a significant number of articles have been published on 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249864
     RDKit          3D
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.8811    1.2762   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.5568    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    1.3942    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.2149    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.2203    0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.4323    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.5592    0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    0.4843    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.5574    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    1.4406    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    2.6071    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    3.5150    1.3062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    2.2180    0.6415 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv1533004251517512D          

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M  END
> <DATABASE_ID>
HMDB0249864

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3

> <INCHI_KEY>
LXFHSCDLMBZYKY-UHFFFAOYSA-N

> <FORMULA>
C17H17F3N4

> <MOLECULAR_WEIGHT>
334.346

> <EXACT_MASS>
334.140531052

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
32.939058651926885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.224285024666666

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.608216155247938

> <JCHEM_POLAR_SURFACE_AREA>
23.78

> <JCHEM_REFRACTIVITY>
88.70540000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0249864
     RDKit          3D
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.8811    1.2762   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.5568    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    1.3942    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.2149    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.2203    0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.4323    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.5592    0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    0.4843    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.5574    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    1.4406    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    2.6071    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    3.5150    1.3062 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0686    3.2761   -0.8422 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8666   -0.8226   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.7455   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.7580   -0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.9989   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -3.6846   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -2.8254   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.6445   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -1.0591    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
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 24 41  1  0
M  END

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0      -4.415  -9.346   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -3.604  -8.037   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -4.332  -6.680   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.521  -5.371   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -1.982  -5.419   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -1.254  -6.776   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.065  -8.085   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.170  -4.110   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       0.369  -4.158   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       1.180  -2.849   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.452  -1.492   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.263  -0.183   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.803  -0.231   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.531  -1.588   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.719  -2.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.070  -1.636   0.000  0.00  0.00           C+0
HETATM   17  F   UNK     0       6.609  -1.684   0.000  0.00  0.00           F+0
HETATM   18  F   UNK     0       5.022  -3.175   0.000  0.00  0.00           F+0
HETATM   19  F   UNK     0       5.118  -0.097   0.000  0.00  0.00           F+0
HETATM   20  N   UNK     0      -1.087  -1.444   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      -1.898  -2.753   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.394  -2.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.507  -0.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.081  -0.268   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   21                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   10                                                       
CONECT   16   14   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16                                                            
CONECT   20   11   21   24                                                  
CONECT   21   20    8   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   20                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   54    0
END

COMPND    HMDB0249864
HETATM    1  C1  UNL     1       4.881   1.276  -0.814  1.00  0.00           C  
HETATM    2  N1  UNL     1       4.285   0.557   0.272  1.00  0.00           N  
HETATM    3  C2  UNL     1       3.312   1.394   0.919  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.932   1.215   0.401  1.00  0.00           C  
HETATM    5  N2  UNL     1       1.519  -0.220   0.470  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.173  -0.432   0.185  1.00  0.00           C  
HETATM    7  N3  UNL     1      -0.745   0.559   0.407  1.00  0.00           N  
HETATM    8  C5  UNL     1      -2.034   0.484   0.220  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.891   1.557   0.455  1.00  0.00           C  
HETATM   10  C7  UNL     1      -4.224   1.441   0.218  1.00  0.00           C  
HETATM   11  C8  UNL     1      -5.115   2.607   0.411  1.00  0.00           C  
HETATM   12  F1  UNL     1      -4.620   3.515   1.306  1.00  0.00           F  
HETATM   13  F2  UNL     1      -6.419   2.218   0.641  1.00  0.00           F  
HETATM   14  F3  UNL     1      -5.069   3.276  -0.842  1.00  0.00           F  
HETATM   15  C9  UNL     1      -4.731   0.224  -0.267  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.867  -0.823  -0.491  1.00  0.00           C  
HETATM   17  C11 UNL     1      -2.507  -0.746  -0.264  1.00  0.00           C  
HETATM   18  N4  UNL     1      -1.664  -1.758  -0.506  1.00  0.00           N  
HETATM   19  C12 UNL     1      -1.887  -2.999  -0.990  1.00  0.00           C  
HETATM   20  C13 UNL     1      -0.684  -3.685  -1.088  1.00  0.00           C  
HETATM   21  C14 UNL     1       0.291  -2.825  -0.652  1.00  0.00           C  
HETATM   22  C15 UNL     1      -0.326  -1.645  -0.297  1.00  0.00           C  
HETATM   23  C16 UNL     1       2.596  -1.059   0.850  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.755  -0.742  -0.088  1.00  0.00           C  
HETATM   25  H1  UNL     1       5.456   2.145  -0.385  1.00  0.00           H  
HETATM   26  H2  UNL     1       4.091   1.704  -1.474  1.00  0.00           H  
HETATM   27  H3  UNL     1       5.636   0.695  -1.369  1.00  0.00           H  
HETATM   28  H4  UNL     1       3.612   2.469   0.695  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.418   1.316   2.004  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.769   1.604  -0.601  1.00  0.00           H  
HETATM   31  H7  UNL     1       1.234   1.726   1.095  1.00  0.00           H  
HETATM   32  H8  UNL     1      -2.454   2.491   0.839  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.787   0.169  -0.433  1.00  0.00           H  
HETATM   34  H10 UNL     1      -4.251  -1.791  -0.871  1.00  0.00           H  
HETATM   35  H11 UNL     1      -2.875  -3.346  -1.252  1.00  0.00           H  
HETATM   36  H12 UNL     1      -0.550  -4.689  -1.440  1.00  0.00           H  
HETATM   37  H13 UNL     1       1.370  -3.027  -0.618  1.00  0.00           H  
HETATM   38  H14 UNL     1       2.438  -2.097   1.061  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.945  -0.636   1.867  1.00  0.00           H  
HETATM   40  H16 UNL     1       4.567  -1.464   0.008  1.00  0.00           H  
HETATM   41  H17 UNL     1       3.417  -0.661  -1.128  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   24
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6   23
CONECT    6    7    7   22
CONECT    7    8
CONECT    8    9    9   17
CONECT    9   10   32
CONECT   10   11   15   15
CONECT   11   12   13   14
CONECT   15   16   33
CONECT   16   17   17   34
CONECT   17   18
CONECT   18   19   22
CONECT   19   20   20   35
CONECT   20   21   36
CONECT   21   22   22   37
CONECT   23   24   38   39
CONECT   24   40   41
END

HMDB0249864
     RDKit          3D
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline
 41 44  0  0  0  0  0  0  0  0999 V2000
    4.8811    1.2762   -0.8144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2850    0.5568    0.2717 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3120    1.3942    0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.2149    0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.2203    0.4701 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.4323    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448    0.5592    0.4071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336    0.4843    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8907    1.5574    0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2242    1.4406    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    2.6071    0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6200    3.5150    1.3062 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4187    2.2180    0.6415 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0686    3.2761   -0.8422 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311    0.2242   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8666   -0.8226   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065   -0.7455   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6638   -1.7580   -0.5057 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8869   -2.9989   -0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -3.6846   -1.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912   -2.8254   -0.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3260   -1.6445   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961   -1.0591    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551   -0.7421   -0.0878 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4561    2.1448   -0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0911    1.7045   -1.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6356    0.6954   -1.3686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118    2.4691    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4183    1.3158    2.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    1.6041   -0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335    1.7260    1.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4537    2.4911    0.8394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7875    0.1689   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2508   -1.7913   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8755   -3.3460   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -4.6894   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -3.0266   -0.6179 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382   -2.0969    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9451   -0.6355    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669   -1.4639    0.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173   -0.6607   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 11 14  1  0
 10 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
  5 23  1  0
 23 24  1  0
 24  2  1  0
 22  6  1  0
 17  8  1  0
 22 18  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  9 32  1  0
 15 33  1  0
 16 34  1  0
 19 35  1  0
 20 36  1  0
 21 37  1  0
 23 38  1  0
 23 39  1  0
 24 40  1  0
 24 41  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
CGS 12066b	ChEBI

Chemical Formula

C₁₇H₁₇F₃N₄

Average Molecular Weight

334.346

Monoisotopic Molecular Weight

334.140531052

IUPAC Name

1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine

Traditional Name

1-methyl-4-[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]piperazine

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12

InChI Identifier

InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3

InChI Key

LXFHSCDLMBZYKY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloquinoxalines. These are organic heterocyclic compounds containing a pyrrole ring fused to a quinoxaline ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Pyrroloquinoxalines

Alternative Parents

Substituents

Pyrroloquinoxaline
N-arylpiperazine
Pyrrolopyrazine
Dialkylarylamine
Aminopyrazine
N-methylpiperazine
N-alkylpiperazine
1,4-diazinane
Piperazine
Pyrazine
Imidolactam
Benzenoid
Pyrrole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Amine
Alkyl halide
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:64055 )
N-arylpiperazine (CHEBI:64055 )
pyrroloquinoxaline (CHEBI:64055 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.44	ALOGPS
logP	3.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	7.61	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.78 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	88.71 m³·mol⁻¹	ChemAxon
Polarizability	32.94 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	208.224	30932474
DeepCCS	[M+Na]+	184.032	30932474
AllCCS	[M+H]+	175.7	32859911
AllCCS	[M+H-H2O]+	172.6	32859911
AllCCS	[M+NH4]+	178.6	32859911
AllCCS	[M+Na]+	179.4	32859911
AllCCS	[M-H]-	178.2	32859911
AllCCS	[M+Na-2H]-	177.4	32859911
AllCCS	[M+HCOO]-	176.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline	CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12	2839.4	Standard polar	33892256
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline	CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12	2288.1	Standard non polar	33892256
4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline	CN1CCN(CC1)C1=NC2=C(C=CC(=C2)C(F)(F)F)N2C=CC=C12	2417.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-4059000000-670e50a57b4834cb74c2	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline 35V, Positive-QTOF	splash10-004r-1094000000-9ec626c865699d9d5712	2021-09-20	HMDB team, MONA	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2588

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

64055

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline (HMDB0249864)

MOL for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

3D MOL for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

3D SDF for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

3D-SDF for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

PDB for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

3D PDB for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

SMILES for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

INCHI for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

Structure for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

3D Structure for HMDB0249864 (4-(4-Methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra