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Showing metabocard for 2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one (HMDB0039667)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:11:47 UTC
Update Date2022-03-07 02:56:18 UTC
HMDB IDHMDB0039667
Secondary Accession Numbers
  • HMDB39667
Metabolite Identification
Common Name2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one
Description2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on 2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

  Mrv0541 05061311182D          

 13 14  0  0  0  0            999 V2000
    0.7017    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

HMDB0039667
     RDKit          3D
2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1857    1.0645   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.8568   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.5508   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.5388   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.7928   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.4156    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.4308    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.4755    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.6236   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.8315    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.2990   -0.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.5929   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -1.3926    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    0.2161   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    1.9844   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.1734    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.1528    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1939    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.3373    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -0.8765    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.7694   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.8409    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.4973   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    2.1183   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -1.0267   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.8965    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.5098    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -2.3766    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 12  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
M  END
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3D SDF for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

  Mrv0541 05061311182D          

 13 14  0  0  0  0            999 V2000
    0.7017    0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    1.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    0.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1906    2.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    1.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717    1.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    1.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7413    2.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3863    2.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    3.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039667

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C(C)C2=C(NCCC=C2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H15NO/c1-7-8(2)11(13)10-9(7)5-3-4-6-12-10/h3,5,7-8,12H,4,6H2,1-2H3

> <INCHI_KEY>
IWVJMIGICFUHHO-UHFFFAOYSA-N

> <FORMULA>
C11H15NO

> <MOLECULAR_WEIGHT>
177.2429

> <EXACT_MASS>
177.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
20.117655702733778

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.4452403273333336

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.9039125698575092

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
55.131299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

HMDB0039667
     RDKit          3D
2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -3.1857    1.0645   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    0.8568   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    1.5508   -0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7056    2.5388   -1.5421 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4512    0.7928   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0686   -0.4156    0.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -1.4308    0.6415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650   -1.4755    0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.6236   -0.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9955    0.8315    0.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7909    1.2990   -0.4543 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3935   -0.5929   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0492   -1.3926    0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5219    0.2161   -1.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2642    1.9844   -1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.1734    0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.1528    0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269   -2.1939    1.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693   -2.3373    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2720   -0.8765    0.2581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260   -0.7694   -1.2094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    0.8409    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    1.4973   -0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004    2.1183   -1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -1.0267   -1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.8965    1.2411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4124   -1.5098    1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3528   -2.3766    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  1  0
 12  2  1  0
 11  5  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
  9 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
 13 27  1  0
 13 28  1  0
M  END
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PDB for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       1.310   0.652   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.659   3.362   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.956   1.975   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.624   3.362   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.454   1.632   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.956   4.750   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.786   2.116   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.881   3.362   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.250   2.592   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.250   4.132   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.786   4.608   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       4.454   5.092   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0       1.310   6.073   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4   12                                                       
CONECT    7    1    8    9                                                  
CONECT    8    2    7   11                                                  
CONECT    9    5    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    8   10   13                                                  
CONECT   12    6   10                                                       
CONECT   13   11                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   28    0
END
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3D PDB for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

COMPND    HMDB0039667
HETATM    1  C1  UNL     1      -3.186   1.065  -0.796  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.875   0.857  -0.131  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.744   1.551  -0.799  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.706   2.539  -1.542  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.451   0.793  -0.392  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.069  -0.416   0.032  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.946  -1.431   0.642  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.265  -1.475   0.555  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.262  -0.624  -0.110  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.996   0.832   0.248  1.00  0.00           C  
HETATM   11  N1  UNL     1       1.791   1.299  -0.454  1.00  0.00           N  
HETATM   12  C10 UNL     1      -1.394  -0.593  -0.201  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.049  -1.393   0.890  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.522   0.216  -1.413  1.00  0.00           H  
HETATM   15  H2  UNL     1      -3.264   1.984  -1.398  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.965   1.173   0.014  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.843   1.153   0.938  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.427  -2.194   1.204  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.669  -2.337   1.102  1.00  0.00           H  
HETATM   20  H7  UNL     1       4.272  -0.877   0.258  1.00  0.00           H  
HETATM   21  H8  UNL     1       3.226  -0.769  -1.209  1.00  0.00           H  
HETATM   22  H9  UNL     1       2.798   0.841   1.344  1.00  0.00           H  
HETATM   23  H10 UNL     1       3.818   1.497  -0.009  1.00  0.00           H  
HETATM   24  H11 UNL     1       1.900   2.118  -1.098  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.579  -1.027  -1.187  1.00  0.00           H  
HETATM   26  H13 UNL     1      -2.998  -0.896   1.241  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.412  -1.510   1.774  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.353  -2.377   0.502  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   12   17
CONECT    3    4    4    5
CONECT    5    6    6   11
CONECT    6    7   12
CONECT    7    8    8   18
CONECT    8    9   19
CONECT    9   10   20   21
CONECT   10   11   22   23
CONECT   11   24
CONECT   12   13   25
CONECT   13   26   27   28
END
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SMILES for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

CC1C(C)C2=C(NCCC=C2)C1=O
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INCHI for HMDB0039667 (2,3,6,7-Tetrahydro-6,7-dimethylcyclopent[b]azepin-8(1H)-one)

InChI=1S/C11H15NO/c1-7-8(2)11(13)10-9(7)5-3-4-6-12-10/h3,5,7-8,12H,4,6H2,1-2H3
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SynonymsNot Available
Chemical FormulaC11H15NO
Average Molecular Weight177.2429
Monoisotopic Molecular Weight177.115364107
IUPAC Name6,7-dimethyl-1H,2H,3H,6H,7H,8H-cyclopenta[b]azepin-8-one
Traditional Name6,7-dimethyl-1H,2H,3H,6H,7H-cyclopenta[b]azepin-8-one
CAS Registry NumberNot Available
SMILES
CC1C(C)C2=C(NCCC=C2)C1=O
InChI Identifier
InChI=1S/C11H15NO/c1-7-8(2)11(13)10-9(7)5-3-4-6-12-10/h3,5,7-8,12H,4,6H2,1-2H3
InChI KeyIWVJMIGICFUHHO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as azepines. These are organic compounds containing an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzepines
Sub ClassNot Available
Direct ParentAzepines
Alternative Parents
Substituents
  • Azepine
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Organic nitrogen compound
  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB019296
KNApSAcK IDNot Available
Chemspider ID4934355
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6428978
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .