NP-MRD: Showing NP-Card for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid (NP0281896)

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Record Information

Version

2.0

Created at

2022-09-09 08:30:34 UTC

Updated at

2022-09-09 08:30:34 UTC

NP-MRD ID

NP0281896

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid

Description

1-Cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions. 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid is found in Micromonospora halophytica. Based on a literature review very few articles have been published on 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092210302D          

 34 38  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    1.3237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
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 33 34  2  0  0  0  0
M  END

     RDKit          3D

 54 58  0  0  0  0  0  0  0  0999 V2000
   -6.4104   -2.2595   -2.6386 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2834   -1.3922   -1.7303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4363   -0.8070   -1.2354 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9043   -0.0757   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7164    1.4114    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5413   -0.2083   -0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2376    1.1323    1.3777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9724    0.6545    2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2026    1.2941    3.1678 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385    0.7658    3.6245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1062   -0.3292   -0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1467    0.0475    0.3112 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -0.7099    1.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1506   -1.2525    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8041   -0.3454   -0.1119 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2381   -0.4327   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9247    0.3905   -0.9942 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    0.3251   -1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9851   -0.6006   -0.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759   -1.4362    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -1.3215    0.5455 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0875    0.6168   -0.9143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9308    1.1938   -0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2132   -1.2883   -1.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9114   -1.8228   -1.6964 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7381    3.4314    1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2136   -1.5188    1.7399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1833    0.0260    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8193   -1.4425    1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401   -2.2197    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8495    0.9783   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0740   -0.6958   -0.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809   -2.1809    1.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7874    0.0896   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8393    1.4031   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3077    1.8751   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5157   -2.4507   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 47  1  0
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 31 54  1  0
M  END


  Mrv1652309092210302D          

 34 38  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    1.3237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  2  0  0  0  0
  5  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
  7  9  1  0  0  0  0
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  4 33  1  0  0  0  0
 33 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0281896

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CN(C2CC2)C2=C(OC(F)F)C(N3CCN(CC3)C3=NC=CC=N3)=C(F)C=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H20F3N5O4/c23-15-10-13-16(30(12-2-3-12)11-14(18(13)31)20(32)33)19(34-21(24)25)17(15)28-6-8-29(9-7-28)22-26-4-1-5-27-22/h1,4-5,10-12,21H,2-3,6-9H2,(H,32,33)

> <INCHI_KEY>
XPIOXYHBJMSKMA-UHFFFAOYSA-N

> <FORMULA>
C22H20F3N5O4

> <MOLECULAR_WEIGHT>
475.428

> <EXACT_MASS>
475.146738633

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.46387278181909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,4-dihydroquinoline-3-carboxylic acid

> <JCHEM_LOGP>
3.352018198333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.0854704519729035

> <JCHEM_PKA_STRONGEST_BASIC>
3.203939589424117

> <JCHEM_POLAR_SURFACE_AREA>
99.1

> <JCHEM_REFRACTIVITY>
116.81499999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.667   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.897   2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.437   2.874   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0       6.668   3.850   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0       8.200   2.471   0.000  0.00  0.00           F+0
HETATM   16  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.002  -0.000   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0      10.669   1.540   0.000  0.00  0.00           N+0
HETATM   21  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      12.003   3.850   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      13.337   1.540   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   30  F   UNK     0       8.002  -3.080   0.000  0.00  0.00           F+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   33                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   10                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    9                                                       
CONECT    9    8    7                                                       
CONECT   10    6   11   32                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   11   17   29                                                  
CONECT   17   16   18   28                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
CONECT   27   20   28                                                       
CONECT   28   27   17                                                       
CONECT   29   16   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   10   33                                                  
CONECT   33   32    4   34                                                  
CONECT   34   33                                                            
MASTER        0    0    0    0    0    0    0    0   34    0   76    0
END

View in JSmol

Synonyms

Value	Source
1-Cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylate	Generator

Chemical Formula

C₂₂H₂₀F₃N₅O₄

Average Mass

475.4280 Da

Monoisotopic Mass

475.14674 Da

IUPAC Name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,4-dihydroquinoline-3-carboxylic acid

Traditional Name

1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1=CN(C2CC2)C2=C(OC(F)F)C(N3CCN(CC3)C3=NC=CC=N3)=C(F)C=C2C1=O

InChI Identifier

InChI=1S/C22H20F3N5O4/c23-15-10-13-16(30(12-2-3-12)11-14(18(13)31)20(32)33)19(34-21(24)25)17(15)28-6-8-29(9-7-28)22-26-4-1-5-27-22/h1,4-5,10-12,21H,2-3,6-9H2,(H,32,33)

InChI Key

XPIOXYHBJMSKMA-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

Species Name	Source	Reference
Micromonospora halophytica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinoline carboxylic acids. These are quinolines in which the quinoline ring system is substituted by a carboxyl group at one or more positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Quinoline carboxylic acids

Direct Parent

Quinoline carboxylic acids

Alternative Parents

Substituents

Quinoline-3-carboxylic acid
N-arylpiperazine
Fluoroquinolone
Aminoquinoline
Haloquinoline
Dihydroquinolone
Dihydroquinoline
Pyridine carboxylic acid or derivatives
Pyridine carboxylic acid
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aminopyrimidine
Benzenoid
1,4-diazinane
Aryl halide
Aryl fluoride
Pyrimidine
Piperazine
Pyridine
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Amino acid or derivatives
Amino acid
Carboxylic acid derivative
Carboxylic acid
Azacycle
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organofluoride
Alkyl halide
Organooxygen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl fluoride
Amine
Organonitrogen compound
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	3.35	ChemAxon
pKa (Strongest Acidic)	6.09	ChemAxon
pKa (Strongest Basic)	3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	99.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	116.82 m³·mol⁻¹	ChemAxon
Polarizability	44.46 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

412592

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

469669

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid (NP0281896)

MOL for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

3D MOL for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

3D SDF for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

3D-SDF for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

PDB for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

3D PDB for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

SMILES for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

INCHI for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

Structure for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)

3D Structure for NP0281896 (1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-[4-(pyrimidin-2-yl)piperazin-1-yl]quinoline-3-carboxylic acid)