Compound E (secretase inhibitor)
C27H24F2N4O3
209986-17-4 Copyright (C) 2024 ACS
 36 39  0  0  1  0  0  0  0  0999 V2000
    6.9504    7.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2841    6.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6177    7.7679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2841    5.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9516    6.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6177    9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852    7.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6189    6.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2852    9.3079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8252    8.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    9.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9537    6.9979    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2863   11.6179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6028    4.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    5.4621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    5.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    6.9979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8726    7.4115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    5.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7700    3.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0568    2.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    2.6005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    1.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0122    1.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    0.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9647    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    7.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2863    6.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9525    9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6200    7.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2863   10.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6200    9.3079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 19  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 31  1  0  0  0  0
 10 20  1  0  0  0  0
 11 23  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <cas.rn>
209986-17-4

> <cas.index.name>
Benzeneacetamide, N-[(1S)-2-[[(3S)-2,3-dihydro-1-methyl-2-oxo-5-phenyl-1H-1,4-benzodiazepin-3-yl]amino]-1-methyl-2-oxoethyl]-3,5-difluoro-

> <molecular.formula>
C27H24F2N4O3

> <molecular.weight>
490.50

> <boiling.point.predicted>
778.559±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.313±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
12.536±0.40    Most Acidic Temp: 25 °C

$$$$
