Asenapine
C17H16ClNO
65576-45-6 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  22 25 0 0 0
M  V30 BEGIN ATOM
M  V30 1 C 5.9357 0.0000 0.0 0
M  V30 2 Cl 9.9315 6.7303 0.0 0
M  V30 3 C 5.5189 3.9632 0.0 0 CFG=2
M  V30 4 C 4.0473 3.5092 0.0 0 CFG=2
M  V30 5 C 6.0815 5.3967 0.0 0
M  V30 6 C 6.4054 2.7038 0.0 0
M  V30 7 C 2.7749 4.3767 0.0 0
M  V30 8 C 4.0244 1.9694 0.0 0
M  V30 9 C 5.3115 6.7303 0.0 0
M  V30 10 C 7.6215 5.3967 0.0 0
M  V30 11 N 5.4817 1.4716 0.0 0
M  V30 12 C 2.6599 5.9124 0.0 0
M  V30 13 C 1.5026 3.5092 0.0 0
M  V30 14 O 3.7887 6.9599 0.0 0
M  V30 15 C 6.0815 8.0641 0.0 0
M  V30 16 C 8.3915 6.7303 0.0 0
M  V30 17 C 1.2724 6.5806 0.0 0
M  V30 18 C 0.1150 4.1774 0.0 0
M  V30 19 C 7.6215 8.0641 0.0 0
M  V30 20 C 0.0000 5.7131 0.0 0
M  V30 21 H 7.0480 4.1469 0.0 0
M  V30 22 H 2.6804 2.7999 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 11
M  V30 2 1 2 16
M  V30 3 1 3 4
M  V30 4 1 3 5
M  V30 5 1 3 6
M  V30 6 1 3 21 CFG=3
M  V30 7 1 4 7
M  V30 8 1 4 8
M  V30 9 1 4 22 CFG=1
M  V30 10 1 5 9
M  V30 11 2 5 10
M  V30 12 1 6 11
M  V30 13 1 7 12
M  V30 14 2 7 13
M  V30 15 1 8 11
M  V30 16 1 9 14
M  V30 17 2 9 15
M  V30 18 1 10 16
M  V30 19 1 12 14
M  V30 20 2 12 17
M  V30 21 1 13 18
M  V30 22 1 15 19
M  V30 23 2 16 19
M  V30 24 1 17 20
M  V30 25 2 18 20
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEREL1 ATOMS=(2 3 4)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
65576-45-6

> <cas.index.name>
1H-Dibenz[2,3:6,7]oxepino[4,5-c]pyrrole, 5-chloro-2,3,3a,12b-tetrahydro-2-methyl-, (3aR,12bR)-rel-

> <molecular.formula>
C17H16ClNO

> <molecular.weight>
285.77

> <boiling.point.predicted>
357.9±42.0 °C    Press: 760 Torr

> <density.predicted>
1.231±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
9.50±0.20    Most Basic Temp: 25 °C

$$$$
