NP-MRD: Showing NP-Card for n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid (NP0273327)

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Record Information

Version

2.0

Created at

2022-09-08 20:19:34 UTC

Updated at

2022-09-08 20:19:34 UTC

NP-MRD ID

NP0273327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid

Description

N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]Deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid belongs to the class of organic compounds known as isoxazolines. Isoxazolines are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms. N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]Deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241508552D          

 29 30  0  0  0  0            999 V2000
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5093   -6.0895    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.3599   -7.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -8.9317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -8.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696   -8.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   -7.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -6.9294    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
    9.2297   -1.2626   -0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5879   -0.3269   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1831   -0.5957   -1.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3574   -0.4708   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8578   -0.1164    0.9293 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9658   -0.7306   -0.2261 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1448   -0.5868    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6906   -0.9133    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333    0.0054   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    1.4314   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    1.8820    1.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0124    1.7258    1.1399 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8608    0.6296    1.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4924   -0.5559    1.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3429    0.8372    1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    1.9773    1.0958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    1.8769    1.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.5868    0.6296 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8243    0.1764    1.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9531   -0.1748    0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5030   -0.6971    1.7282 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -7.0449   -0.1720   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2201   -0.5370   -1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3621   -1.9350   -1.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9957    0.1819   -1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1488    0.1753   -3.3200 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6941    0.5898   -0.8461 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3617    1.8390   -1.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -0.1998    1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5487   -2.1490   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2977   -0.8011    0.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2128   -1.6092   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7661    0.7117   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445   -0.5301   -2.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679   -1.0259   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4876   -1.3811    1.6694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    0.3951    1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -0.8458    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6620   -1.9332    0.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1522   -0.3449   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7677   -0.1307   -1.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1830    1.8700   -0.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6625    1.9758   -0.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398    2.9959    1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8446    1.4215    2.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579    2.6831    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7859    0.1646    2.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3362   -2.5298   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3224   -2.1454   -2.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4878   -2.2165   -2.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9317   -0.1340   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7271    2.5796   -0.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -1.0065    0.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5667   -0.6545    2.1021 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 18 17  1  1
 18 29  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 29 15  1  0
 27 18  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 11 45  1  0
 12 46  1  0
 29 53  1  0
 29 54  1  0
 19 47  1  0
 24 48  1  0
 24 49  1  0
 24 50  1  0
 27 51  1  6
 28 52  1  0
M  END


  Mrv1533004241508552D          

 29 30  0  0  0  0            999 V2000
   -1.1604   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4459   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686   -7.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6975   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4120   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5554   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2699   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9843   -7.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6988   -8.8531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4133   -7.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -6.7952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3065   -6.6236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7190   -7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1669   -7.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2039   -6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0244   -6.7569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5093   -6.0895    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.3599   -7.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -8.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2106   -8.9317    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.0545   -8.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5696   -8.7592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   -7.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6653   -6.9294    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 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  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0273327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)NCCCCCNC(=O)C1=NOC2(C1)C=C(Br)C(OC)=C(Br)C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H25Br2N3O6/c1-3-28-17(26)22-8-6-4-5-7-21-16(25)12-10-18(29-23-12)9-11(19)14(27-2)13(20)15(18)24/h9,15,24H,3-8,10H2,1-2H3,(H,21,25)(H,22,26)

> <INCHI_KEY>
DLIYKUMFXPCPLX-UHFFFAOYSA-N

> <FORMULA>
C18H25Br2N3O6

> <MOLECULAR_WEIGHT>
539.221

> <EXACT_MASS>
537.011012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
46.72377969836687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]carbamate

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.3092724643333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.325241887910629

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.381535218757733

> <JCHEM_PKA_STRONGEST_BASIC>
0.02061725787304669

> <JCHEM_POLAR_SURFACE_AREA>
118.48000000000002

> <JCHEM_REFRACTIVITY>
114.93210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -2.166 -14.216   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.832 -14.986   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.501 -14.216   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.835 -14.986   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.835 -16.526   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       3.169 -14.216   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       4.502 -14.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.836 -14.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.170 -14.986   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.503 -14.216   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.837 -14.986   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      11.171 -14.216   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      12.504 -14.986   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.504 -16.526   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.838 -14.216   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0      13.999 -12.684   0.000  0.00  0.00           N+0
HETATM   17  O   UNK     0      15.505 -12.364   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.275 -13.698   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.245 -14.842   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.181 -12.452   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.712 -12.613   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0      19.617 -11.367   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0      19.339 -14.020   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      18.433 -15.266   0.000  0.00  0.00           C+0
HETATM   25 Br   UNK     0      19.060 -16.672   0.000  0.00  0.00          Br+0
HETATM   26  C   UNK     0      16.902 -15.105   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.997 -16.351   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      20.870 -14.181   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      21.775 -12.935   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20   26                                             
CONECT   19   18   15                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   18   27                                                  
CONECT   27   26                                                            
CONECT   28   23   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidate	Generator

Chemical Formula

C₁₈H₂₅Br₂N₃O₆

Average Mass

539.2210 Da

Monoisotopic Mass

537.01101 Da

IUPAC Name

ethyl N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]carbamate

Traditional Name

ethyl N-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]carbamate

CAS Registry Number

Not Available

SMILES

CCOC(=O)NCCCCCNC(=O)C1=NOC2(C1)C=C(Br)C(OC)=C(Br)C2O

InChI Identifier

InChI=1S/C18H25Br2N3O6/c1-3-28-17(26)22-8-6-4-5-7-21-16(25)12-10-18(29-23-12)9-11(19)14(27-2)13(20)15(18)24/h9,15,24H,3-8,10H2,1-2H3,(H,21,25)(H,22,26)

InChI Key

DLIYKUMFXPCPLX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoxazolines. Isoxazolines are compounds containing a five-member unsaturated aliphatic ring, with an oxygen atom adjacent to a nitrogen atoms, and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Isoxazolines

Direct Parent

Isoxazolines

Alternative Parents

Substituents

Isoxazoline
Bromohydrin
Carboxamide group
Halohydrin
Oxime ether
Secondary alcohol
Secondary carboxylic acid amide
Haloalkene
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Vinyl halide
Vinyl bromide
Oxacycle
Carboximidic acid derivative
Azacycle
Bromoalkene
Carboxylic acid derivative
Organic oxygen compound
Organobromide
Organohalogen compound
Organic nitrogen compound
Alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.54	ALOGPS
logP	1.31	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	0.021	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	118.48 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	114.93 m³·mol⁻¹	ChemAxon
Polarizability	46.72 Å³	ChemAxon
Number of Rings	2	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

Not Available

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 n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid (NP0273327)

MOL for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

3D MOL for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

3D SDF for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

3D-SDF for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

PDB for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

3D PDB for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

SMILES for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

INCHI for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

Structure for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)

3D Structure for NP0273327 (n-[5-({7,9-dibromo-10-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,6,8-trien-3-yl}formamido)pentyl]ethoxycarboximidic acid)