Spiro[cyclopropane-1,4′(1′H)-isoquinoline]-2′(3′H)-acetamide, 6′-chloro-N-(5-...
C17H14ClFN4O2
2771019-10-2 Copyright (C) 2025 ACS
 25 28  0  0  0  0  0  0  0  0999 V2000
    8.0023    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6698    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6201    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.0046    4.6201    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1048    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648    5.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6687    2.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0035    3.8501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    1.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 20  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <cas.rn>
2771019-10-2

> <ca.index.name>
Spiro[cyclopropane-1,4′(1′H)-isoquinoline]-2′(3′H)-acetamide, 6′-chloro-N-(5-fluoro-2-pyrimidinyl)-1′-oxo-

> <molecular.formula>
C17H14ClFN4O2

> <smiles.canonical>
O=C1C2=CC=C(Cl)C=C2C3(CN1CC(=O)NC4=NC=C(F)C=N4)CC3

> <molecular.weight>
360.77

> <density.predicted>
1.526±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
9.822±0.70    Most Acidic Temp: 25 °C

$$$$
