(2R,4S,4aS)-11-Fluoro-1,2,4,4a-tetrahydro-2,4-dimethyl-8-[(4S)-4-methyl-2-oxo...
C22H22FN5O7
1620458-09-4 Copyright (C) 2025 ACS
 36 41  0  0  1  0  0  0  0  0999 V2000
   11.3195   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    5.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6531    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6542   10.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1558    9.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858    4.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6520    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6531    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    3.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    3.8500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3184    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867   10.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3205    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3184    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    6.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3205    9.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9858    1.5400    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6511    6.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    6.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1864    4.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812    5.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106    8.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6158    9.3464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2459    8.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7106   10.5924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   10.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3195    5.3900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
 15  3  1  6  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
 25  6  1  6  0  0  0
 32  7  1  6  0  0  0
  8 33  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 36  1  6  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <cas.rn>
1620458-09-4

> <ca.index.name>
Spiro[isoxazolo[4,5-g][1,4]oxazino[4,3-a]quinoline-5(6H),5′(2′H)-pyrimidine]-2′,4′,6′(1′H,3′H)-trione, 11-fluoro-1,2,4,4a-tetrahydro-2,4-dimethyl-8-[(4S)-4-methyl-2-oxo-3-oxazolidinyl]-, (2R,4S,4aS)-

> <molecular.formula>
C22H22FN5O7

> <smiles.canonical>
O=C1NC(=O)C2(C(=O)N1)CC3=CC4=C(ON=C4N5C(=O)OCC5C)C(F)=C3N6CC(OC(C)C62)C

> <smiles.isomeric>
O=C1C2([C@@]3(N(C=4C(C2)=CC5=C(C4F)ON=C5N6[C@@H](C)COC6=O)C[C@@H](C)O[C@H]3C)[H])C(=O)NC(=O)N1

> <molecular.weight>
487.44

> <density.predicted>
1.613±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
7.756±0.60    Most Acidic Temp: 25 °C

$$$$
