(14R)-5-Chloro-7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4...
C23H22ClFN6O
2739866-40-9 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 36 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 12.5399 5.6334 0.0 0
M  V30 2 C 13.8410 6.4571 0.0 0
M  V30 3 Cl 8.7373 9.5037 0.0 0
M  V30 4 N 7.3038 0.0000 0.0 0
M  V30 5 C 5.3806 11.6681 0.0 0
M  V30 6 C 6.6683 5.4869 0.0 0
M  V30 7 F 0.0000 4.4014 0.0 0
M  V30 8 C 9.7957 5.6649 0.0 0
M  V30 9 C 8.7422 6.7431 0.0 0
M  V30 10 C 9.2909 4.1682 0.0 0
M  V30 11 N 11.1759 6.3482 0.0 0
M  V30 12 C 7.1820 6.4326 0.0 0
M  V30 13 C 9.4343 8.1305 0.0 0
M  V30 14 C 7.7769 4.0465 0.0 0
M  V30 15 C 10.1535 2.8906 0.0 0
M  V30 16 N 10.9524 7.8719 0.0 0
M  V30 17 C 6.4117 7.8188 0.0 0
M  V30 18 C 7.0813 2.6448 0.0 0
M  V30 19 N 9.4949 1.5040 0.0 0
M  V30 20 C 4.9293 7.7190 0.0 0
M  V30 21 C 6.7881 9.3121 0.0 0
M  V30 22 O 5.4774 2.9912 0.0 0
M  V30 23 C 7.9629 1.3919 0.0 0
M  V30 24 C 4.0011 6.7114 0.0 0
M  V30 25 N 4.3019 9.1446 0.0 0
M  V30 26 N 5.4841 10.1316 0.0 0
M  V30 27 C 5.4094 4.6000 0.0 0 CFG=2
M  V30 28 C 4.0011 5.1714 0.0 0
M  V30 29 C 2.6675 7.4814 0.0 0
M  V30 30 C 2.6675 4.4014 0.0 0
M  V30 31 C 1.3338 6.7114 0.0 0
M  V30 32 C 1.3338 5.1714 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 11
M  V30 3 1 3 13
M  V30 4 1 4 23
M  V30 5 1 5 26
M  V30 6 1 27 6 CFG=1
M  V30 7 1 7 32
M  V30 8 2 8 9
M  V30 9 1 8 10
M  V30 10 1 8 11
M  V30 11 1 9 12
M  V30 12 1 9 13
M  V30 13 2 10 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 1 12 17
M  V30 17 2 13 16
M  V30 18 1 14 18
M  V30 19 2 15 19
M  V30 20 1 17 20
M  V30 21 2 17 21
M  V30 22 1 18 22
M  V30 23 2 18 23
M  V30 24 1 19 23
M  V30 25 1 20 24
M  V30 26 2 20 25
M  V30 27 1 21 26
M  V30 28 1 22 27
M  V30 29 1 24 28
M  V30 30 2 24 29
M  V30 31 1 25 26
M  V30 32 1 27 28
M  V30 33 2 28 30
M  V30 34 1 29 31
M  V30 35 1 30 32
M  V30 36 2 31 32
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 27)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2739866-40-9

> <cas.index.name>
4,8-Metheno-8H-dipyrazolo[3,4-h:4′,3′-k][2,5]benzoxaazacyclotetradecin-7-amine, 1-chloro-3-ethyl-12-fluoro-3,10,16,18-tetrahydro-10,16-dimethyl-, (10R)-

> <molecular.formula>
C23H22ClFN6O

> <molecular.weight>
452.91

> <boiling.point.predicted>
685.0±55.0 °C    Press: 760 Torr

> <density.predicted>
1.46±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.11±0.40    Most Basic Temp: 25 °C

$$$$
