1-(4-Fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido...
C24H28FN3O
313368-91-1 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 35 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 0.0000 2.3807 0.0 0
M  V30 2 C 10.2226 4.8732 0.0 0
M  V30 3 C 10.9926 6.2068 0.0 0
M  V30 4 C 12.5326 6.2068 0.0 0
M  V30 5 C 13.3026 7.5405 0.0 0
M  V30 6 O 12.5326 8.8741 0.0 0
M  V30 7 F 19.4626 7.5405 0.0 0
M  V30 8 C 3.9865 3.0497 0.0 0
M  V30 9 C 5.3326 2.3748 0.0 0
M  V30 10 N 4.0752 4.5529 0.0 0
M  V30 11 C 2.6707 2.2901 0.0 0
M  V30 12 C 6.3725 3.5394 0.0 0 CFG=2
M  V30 13 C 5.3771 0.8214 0.0 0
M  V30 14 C 5.6025 4.8732 0.0 0 CFG=1
M  V30 15 C 2.7521 5.3682 0.0 0
M  V30 16 N 1.3552 3.1122 0.0 0
M  V30 17 C 2.7249 0.7398 0.0 0
M  V30 18 C 7.9125 3.5394 0.0 0
M  V30 19 C 4.0752 0.0000 0.0 0
M  V30 20 C 6.3725 6.2068 0.0 0
M  V30 21 C 1.3897 4.6514 0.0 0
M  V30 22 N 8.6826 4.8732 0.0 0
M  V30 23 C 7.9125 6.2068 0.0 0
M  V30 24 C 14.8426 7.5405 0.0 0
M  V30 25 C 15.6126 6.2068 0.0 0
M  V30 26 C 15.6126 8.8741 0.0 0
M  V30 27 C 17.1526 6.2068 0.0 0
M  V30 28 C 17.1526 8.8741 0.0 0
M  V30 29 C 17.9226 7.5405 0.0 0
M  V30 30 H 7.0018 2.1340 0.0 0
M  V30 31 H 4.6990 6.1203 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 16
M  V30 2 1 2 3
M  V30 3 1 2 22
M  V30 4 1 3 4
M  V30 5 1 4 5
M  V30 6 2 5 6
M  V30 7 1 5 24
M  V30 8 1 7 29
M  V30 9 1 8 9
M  V30 10 1 8 10
M  V30 11 2 8 11
M  V30 12 1 9 12
M  V30 13 2 9 13
M  V30 14 1 10 14
M  V30 15 1 10 15
M  V30 16 1 11 16
M  V30 17 1 11 17
M  V30 18 1 12 14
M  V30 19 1 12 18
M  V30 20 1 12 30 CFG=3
M  V30 21 1 13 19
M  V30 22 1 14 20
M  V30 23 1 14 31 CFG=3
M  V30 24 1 15 21
M  V30 25 1 16 21
M  V30 26 2 17 19
M  V30 27 1 18 22
M  V30 28 1 20 23
M  V30 29 1 22 23
M  V30 30 2 24 25
M  V30 31 1 24 26
M  V30 32 1 25 27
M  V30 33 2 26 28
M  V30 34 2 27 29
M  V30 35 1 28 29
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 12 14)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
313368-91-1

> <cas.index.name>
1-Butanone, 1-(4-fluorophenyl)-4-[(6bR,10aS)-2,3,6b,9,10,10a-hexahydro-3-methyl-1H-pyrido[3′,4′:4,5]pyrrolo[1,2,3-de]quinoxalin-8(7H)-yl]-

> <molecular.formula>
C24H28FN3O

> <molecular.weight>
393.50

> <boiling.point.predicted>
556.4±50.0 °C    Press: 760 Torr

> <density.predicted>
1.26±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.10±0.20    Most Basic Temp: 25 °C

$$$$
