Ro 4987655
C20H19F3IN3O5
874101-00-5 Copyright (C) 2023 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  32 34 0 0 0
M  V30 BEGIN ATOM
M  V30 1 N 9.2400 8.0021 0.0 0
M  V30 2 C 6.1600 8.0021 0.0 0
M  V30 3 N 4.6200 8.0021 0.0 0
M  V30 4 O 6.9300 9.3358 0.0 0
M  V30 5 O 3.8500 9.3358 0.0 0
M  V30 6 C 2.3100 9.3358 0.0 0
M  V30 7 C 1.5400 10.6694 0.0 0
M  V30 8 O 0.0000 10.6694 0.0 0
M  V30 9 F 10.7800 5.3347 0.0 0
M  V30 10 F 9.2400 2.6673 0.0 0
M  V30 11 C 6.1600 2.6673 0.0 0
M  V30 12 F 10.7800 10.6694 0.0 0
M  V30 13 I 15.4000 8.0021 0.0 0
M  V30 14 O 4.6200 0.0000 0.0 0
M  V30 15 C 8.4700 6.6684 0.0 0
M  V30 16 C 6.9300 6.6684 0.0 0
M  V30 17 C 9.2400 5.3347 0.0 0
M  V30 18 C 6.1600 5.3347 0.0 0
M  V30 19 C 8.4700 4.0011 0.0 0
M  V30 20 C 6.9300 4.0011 0.0 0
M  V30 21 C 10.7800 8.0021 0.0 0
M  V30 22 C 11.5500 9.3358 0.0 0
M  V30 23 C 11.5500 6.6684 0.0 0
M  V30 24 C 13.0900 9.3358 0.0 0
M  V30 25 C 13.0900 6.6684 0.0 0
M  V30 26 C 13.8600 8.0021 0.0 0
M  V30 27 N 4.6200 2.6673 0.0 0
M  V30 28 C 3.8500 1.3336 0.0 0
M  V30 29 O 3.8500 4.0011 0.0 0
M  V30 30 C 2.3100 1.3336 0.0 0
M  V30 31 C 2.3100 4.0011 0.0 0
M  V30 32 C 1.5400 2.6673 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 15
M  V30 2 1 1 21
M  V30 3 1 2 3
M  V30 4 2 2 4
M  V30 5 1 2 16
M  V30 6 1 3 5
M  V30 7 1 5 6
M  V30 8 1 6 7
M  V30 9 1 7 8
M  V30 10 1 9 17
M  V30 11 1 10 19
M  V30 12 1 11 20
M  V30 13 1 11 27
M  V30 14 1 12 22
M  V30 15 1 13 26
M  V30 16 2 14 28
M  V30 17 2 15 16
M  V30 18 1 15 17
M  V30 19 1 16 18
M  V30 20 2 17 19
M  V30 21 2 18 20
M  V30 22 1 19 20
M  V30 23 2 21 22
M  V30 24 1 21 23
M  V30 25 1 22 24
M  V30 26 2 23 25
M  V30 27 2 24 26
M  V30 28 1 25 26
M  V30 29 1 27 28
M  V30 30 1 27 29
M  V30 31 1 28 30
M  V30 32 1 29 31
M  V30 33 1 30 32
M  V30 34 1 31 32
M  V30 END BOND
M  V30 END CTAB
M  END
> <cas.rn>
874101-00-5

> <cas.index.name>
Benzamide, 3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)-5-[(tetrahydro-3-oxo-2H-1,2-oxazin-2-yl)methyl]-

> <molecular.formula>
C20H19F3IN3O5

> <molecular.weight>
565.28

> <density.predicted>
1.740±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
14.19±0.10    Most Acidic Temp: 25 °C

$$$$
