NP-MRD: Showing NP-Card for (1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one (NP0246793)

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Record Information

Version

2.0

Created at

2022-09-07 08:22:34 UTC

Updated at

2024-09-12 21:03:59 UTC

NP-MRD ID

NP0246793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

Description

Based on a literature review very few articles have been published on (1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]Docosa-5,7(11),8,13,15,17,19,21-octaen-3-one.

Structure

MOL SDF PDB SMILES InChI

NP0246793
  Mrv2104 05272323363D          

 43 47  0  0  0  0            999 V2000
   -3.4010   -1.6098    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.5099   -0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6883   -0.4259   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.8695   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.4094    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.2494    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.8858    1.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3560    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.7474    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.0819    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.5810    2.2765 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -0.0421    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.3415   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.3213   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -0.1647   -0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6869   -0.3257   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2360    1.1392   -2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    1.9111   -3.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    1.2114   -0.9373 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2403    1.6406   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    2.2035   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.8822   -1.8404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.0081    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    2.9869    1.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    2.4796    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    3.3946    3.4188 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    1.2107    1.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.8556    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -1.4576    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -2.6036    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -1.6273    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.1673   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    0.3393   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.3816   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.4610   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.8187    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.5429    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.4748    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    1.1485   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.0233   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.4983   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    1.2860    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    0.6478    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 12 13  1  0  0  0  0
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 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  2  1  0  0  0  0
 15  6  1  0  0  0  0
 28 23  2  0  0  0  0
 14  8  1  0  0  0  0
 19 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 20 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END

NP0246793
  Mrv2104 05272323363D          

 43 47  0  0  0  0            999 V2000
   -3.4010   -1.6098    0.8954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8050   -0.5099   -0.0142 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6883   -0.4259   -1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3754   -0.8695   -0.4479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4489   -1.4094    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0245   -1.2494    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8353   -1.8858    1.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1293   -1.3560    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2467   -1.7474    1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4460   -1.0819    1.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9995   -1.5810    2.2765 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -0.0421    0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3788    0.3415   -0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1735   -0.3213   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609   -0.1647   -0.7538 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6869   -0.3257   -2.2857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2360    1.1392   -2.3016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9646    1.9111   -3.1904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    1.2114   -0.9373 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.2403    1.6406   -0.0676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568    2.2035   -0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.8822   -1.8404 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485    2.0081    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4413    2.9869    1.4493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4744    2.4796    2.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677    3.3946    3.4188 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7556    1.2107    1.6526 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8287    0.8556    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748   -1.4576    1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -2.6036    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291   -1.6273    1.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7235   -0.1673   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3299    0.3393   -1.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.3816   -1.8148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0828   -0.4610   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7147   -1.8187    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1714   -2.5429    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4581    0.4748    0.2064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380    1.1485   -1.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.0233   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6341   -0.4983   -2.8042 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    1.2860    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5160    0.6478    2.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  2  1  0  0  0  0
 15  6  1  0  0  0  0
 28 23  2  0  0  0  0
 14  8  1  0  0  0  0
 19 15  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4 35  1  0  0  0  0
  5 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 20 42  1  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0246793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(Br)=NC2=C1C(\C([H])=C([H])\C1=NC3=C([H])C(Br)=C([H])C([H])=C3[C@]11N(\C([H])=C2/Cl)C(=O)C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C20H15Br2ClN4O/c1-19(2)6-5-14-20(11-4-3-10(21)7-13(11)24-14)8-15(28)27(20)9-12(23)16-17(19)26-18(22)25-16/h3-7,9H,8H2,1-2H3,(H,25,26)/b6-5+,12-9-/t20-/s2

> <INCHI_KEY>
YZUYHGCIGFNZJF-BSNWAREDNA-N

> <FORMULA>
C20H15Br2ClN4O

> <MOLECULAR_WEIGHT>
522.63

> <EXACT_MASS>
519.930115

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
45.935845043363926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,5Z,13E)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

> <JCHEM_LOGP>
4.981113154000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.961828182873276

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.741254536252317

> <JCHEM_PKA_STRONGEST_BASIC>
3.2364752381628965

> <JCHEM_POLAR_SURFACE_AREA>
61.35

> <JCHEM_REFRACTIVITY>
118.91319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1S,5Z,13E)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0246793                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -3.401  -1.610   0.895  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.805  -0.510  -0.014  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.688  -0.426  -1.277  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.375  -0.870  -0.448  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.449  -1.409   0.360  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.024  -1.249   0.207  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.835  -1.886   1.016  0.00  0.00           N+0
HETATM    8  C   UNK     0       3.129  -1.356   0.845  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.247  -1.747   1.562  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.446  -1.082   1.320  0.00  0.00           C+0
HETATM   11 Br   UNK     0       7.000  -1.581   2.276  0.00  0.00          Br+0
HETATM   12  C   UNK     0       5.517  -0.042   0.383  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.379   0.342  -0.332  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.174  -0.321  -0.106  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.761  -0.165  -0.754  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.687  -0.326  -2.286  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.236   1.139  -2.302  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.965   1.911  -3.190  0.00  0.00           O+0
HETATM   19  N   UNK     0       1.219   1.211  -0.937  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.240   1.641  -0.068  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.957   2.204  -0.327  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -1.441   2.882  -1.840  0.00  0.00          Cl+0
HETATM   23  C   UNK     0      -2.049   2.008   0.580  0.00  0.00           C+0
HETATM   24  N   UNK     0      -2.441   2.987   1.449  0.00  0.00           N+0
HETATM   25  C   UNK     0      -3.474   2.480   2.078  0.00  0.00           C+0
HETATM   26 Br   UNK     0      -4.468   3.395   3.419  0.00  0.00          Br+0
HETATM   27  N   UNK     0      -3.756   1.211   1.653  0.00  0.00           N+0
HETATM   28  C   UNK     0      -2.829   0.856   0.694  0.00  0.00           C+0
HETATM   29  H   UNK     0      -4.475  -1.458   1.059  0.00  0.00           H+0
HETATM   30  H   UNK     0      -3.284  -2.604   0.447  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.929  -1.627   1.885  0.00  0.00           H+0
HETATM   32  H   UNK     0      -4.723  -0.167  -1.024  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.330   0.339  -1.976  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.706  -1.382  -1.815  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.083  -0.461  -1.412  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.715  -1.819   1.331  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.171  -2.543   2.295  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.458   0.475   0.206  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.438   1.149  -1.058  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.933  -1.023  -2.660  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.634  -0.498  -2.804  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.399   1.286   0.952  0.00  0.00           H+0
HETATM   43  H   UNK     0      -4.516   0.648   2.005  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3    4   28                                             
CONECT    3    2   32   33   34                                             
CONECT    4    2    5   35                                                  
CONECT    5    4    6   36                                                  
CONECT    6    5    7   15                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10   37                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   38                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15    8                                                  
CONECT   15   14   16    6   19                                             
CONECT   16   15   17   40   41                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   15                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   43                                                  
CONECT   28   27    2   23                                                  
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    9                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   20                                                            
CONECT   43   27                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₁₅Br₂ClN₄O

Average Mass

522.6300 Da

Monoisotopic Mass

519.93012 Da

IUPAC Name

(1S,5Z,13E)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

Traditional Name

(1S,5Z,13E)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0^{1,4}.0^{7,11}.0^{17,22}]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one

CAS Registry Number

Not Available

SMILES

[H]N1C(Br)=NC2=C1C(\C([H])=C([H])\C1=NC3=C([H])C(Br)=C([H])C([H])=C3[C@]11N(\C([H])=C2/Cl)C(=O)C1([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1/C20H15Br2ClN4O/c1-19(2)6-5-14-20(11-4-3-10(21)7-13(11)24-14)8-15(28)27(20)9-12(23)16-17(19)26-18(22)25-16/h3-7,9H,8H2,1-2H3,(H,25,26)/b6-5+,12-9-/t20-/s2

InChI Key

YZUYHGCIGFNZJF-BSNWAREDNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.98	ChemAxon
pKa (Strongest Acidic)	9.74	ChemAxon
pKa (Strongest Basic)	3.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	61.35 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	118.91 m³·mol⁻¹	ChemAxon
Polarizability	45.94 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00028036

Chemspider ID

Not Available

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

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one (NP0246793)

MOL for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D MOL for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D SDF for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D-SDF for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

PDB for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D PDB for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

SMILES for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

INCHI for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

Structure for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)

3D Structure for NP0246793 ((1s,5z,13e)-9,19-dibromo-6-chloro-12,12-dimethyl-4,8,10,16-tetraazapentacyclo[13.7.0.0¹,⁴.0⁷,¹¹.0¹⁷,²²]docosa-5,7(11),8,13,15,17,19,21-octaen-3-one)