(2S)-N-[(1S)-1-Cyano-2-[4-(2,3-dihydro-3-methyl-2-oxo-5-benzoxazolyl)phenyl]e...
C23H24N4O4
1802148-05-5 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  31 34 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C 18.5840 3.7227 0.0 0
M  V30 2 O 20.5532 6.4332 0.0 0
M  V30 3 C 8.6413 2.5832 0.0 0
M  V30 4 C 7.3076 3.3532 0.0 0 CFG=1
M  V30 5 N 5.9740 2.5832 0.0 0
M  V30 6 C 7.3076 4.8932 0.0 0
M  V30 7 C 4.6403 3.3532 0.0 0
M  V30 8 N 7.3076 6.4332 0.0 0
M  V30 9 O 4.6403 4.8932 0.0 0
M  V30 10 C 16.6434 5.6632 0.0 0
M  V30 11 C 16.6434 7.2032 0.0 0
M  V30 12 C 15.3098 4.8932 0.0 0
M  V30 13 N 18.1080 5.1873 0.0 0
M  V30 14 C 15.3098 7.9732 0.0 0
M  V30 15 O 18.1080 7.6791 0.0 0
M  V30 16 C 13.9760 5.6632 0.0 0
M  V30 17 C 19.0132 6.4332 0.0 0
M  V30 18 C 13.9760 7.2032 0.0 0
M  V30 19 C 12.6424 4.8932 0.0 0
M  V30 20 C 11.3087 5.6632 0.0 0
M  V30 21 C 12.6424 3.3532 0.0 0
M  V30 22 C 9.9751 4.8932 0.0 0
M  V30 23 C 11.3087 2.5832 0.0 0
M  V30 24 C 9.9751 3.3532 0.0 0
M  V30 25 C 3.3065 2.5832 0.0 0 CFG=1
M  V30 26 C 2.0342 3.4507 0.0 0
M  V30 27 O 3.4217 1.0475 0.0 0
M  V30 28 N 0.5626 2.9968 0.0 0
M  V30 29 C 2.2928 0.0000 0.0 0
M  V30 30 C 0.0000 1.5633 0.0 0
M  V30 31 C 0.7700 0.2296 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 13
M  V30 2 2 2 17
M  V30 3 1 3 4
M  V30 4 1 3 24
M  V30 5 1 4 5 CFG=3
M  V30 6 1 4 6
M  V30 7 1 5 7
M  V30 8 3 6 8
M  V30 9 2 7 9
M  V30 10 1 25 7 CFG=1
M  V30 11 1 10 11
M  V30 12 2 10 12
M  V30 13 1 10 13
M  V30 14 2 11 14
M  V30 15 1 11 15
M  V30 16 1 12 16
M  V30 17 1 13 17
M  V30 18 1 14 18
M  V30 19 1 15 17
M  V30 20 2 16 18
M  V30 21 1 16 19
M  V30 22 2 19 20
M  V30 23 1 19 21
M  V30 24 1 20 22
M  V30 25 2 21 23
M  V30 26 2 22 24
M  V30 27 1 23 24
M  V30 28 1 25 26
M  V30 29 1 25 27
M  V30 30 1 26 28
M  V30 31 1 27 29
M  V30 32 1 28 30
M  V30 33 1 29 31
M  V30 34 1 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(2 4 25)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
1802148-05-5

> <cas.index.name>
1,4-Oxazepine-2-carboxamide, N-[(1S)-1-cyano-2-[4-(2,3-dihydro-3-methyl-2-oxo-5-benzoxazolyl)phenyl]ethyl]hexahydro-, (2S)-

> <molecular.formula>
C23H24N4O4

> <molecular.weight>
420.46

> <density.predicted>
1.267±0.06 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.87±0.20    Most Acidic Temp: 25 °C

$$$$
