Cyclopropyl[(5S,7S)-7-fluoro-6,7-dihydro-5-phenyl-5H-pyrrolo[1,2-b][1,2,4]tri...
C15H14FN3O
2268739-68-8 Copyright (C) 2025 ACS
 20 23  0  0  1  0  0  0  0  0999 V2000
    6.2947    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8288    5.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    7.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4080    3.8851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0011    3.2586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4384    2.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    5.2188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1620    1.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8452    3.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    1.4069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6843    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    3.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338    6.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2934    5.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7998    5.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3238    4.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  1  0  0  0
  2  3  2  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  1  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <cas.rn>
2268739-68-8

> <ca.index.name>
Methanone, cyclopropyl[(5S,7S)-7-fluoro-6,7-dihydro-5-phenyl-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-

> <molecular.formula>
C15H14FN3O

> <smiles.canonical>
O=C(C=1N=C2N(N1)C(C=3C=CC=CC3)CC2F)C4CC4

> <smiles.isomeric>
F[C@@H]1C=2N([C@@H](C1)C3=CC=CC=C3)N=C(C(=O)C4CC4)N2

> <molecular.weight>
271.29

> <boiling.point.predicted>
469.369±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.503±0.14 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
-0.272±0.60    Most Basic Temp: 25 °C

$$$$
