Itarnafloxin
C35H33FN6O3
865311-47-3 Copyright (C) 2024 ACS
  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS  45 52 0 0 1
M  V30 BEGIN ATOM
M  V30 1 O 13.1985 10.6695 0.0 0
M  V30 2 C 14.7385 8.0020 0.0 0
M  V30 3 N 15.5085 9.3357 0.0 0
M  V30 4 O 15.5085 6.6684 0.0 0
M  V30 5 C 17.0485 9.3357 0.0 0
M  V30 6 C 17.8185 10.6695 0.0 0
M  V30 7 F 7.8085 12.0031 0.0 0
M  V30 8 C 19.7879 13.3799 0.0 0
M  V30 9 C 10.1185 8.0020 0.0 0
M  V30 10 N 10.8885 6.6684 0.0 0
M  V30 11 C 8.5785 8.0020 0.0 0
M  V30 12 C 10.8885 9.3357 0.0 0
M  V30 13 C 10.1185 5.3347 0.0 0
M  V30 14 C 12.4285 6.6684 0.0 0
M  V30 15 C 7.8085 9.3357 0.0 0
M  V30 16 O 7.8085 6.6684 0.0 0
M  V30 17 C 12.4285 9.3357 0.0 0
M  V30 18 C 10.1185 10.6695 0.0 0
M  V30 19 C 8.5785 5.3347 0.0 0
M  V30 20 C 10.8885 4.0009 0.0 0
M  V30 21 C 13.1985 8.0020 0.0 0
M  V30 22 C 8.5785 10.6695 0.0 0
M  V30 23 C 7.8085 4.0009 0.0 0
M  V30 24 C 10.1185 2.6673 0.0 0
M  V30 25 C 8.5785 2.6673 0.0 0
M  V30 26 C 10.8885 1.3336 0.0 0
M  V30 27 C 7.8085 1.3336 0.0 0
M  V30 28 C 10.1185 0.0000 0.0 0
M  V30 29 C 8.5785 0.0000 0.0 0
M  V30 30 N 6.2684 9.3357 0.0 0
M  V30 31 C 5.3632 10.5817 0.0 0
M  V30 32 C 5.3632 8.0898 0.0 0
M  V30 33 C 3.8985 10.1057 0.0 0 CFG=3
M  V30 34 C 3.8985 8.5657 0.0 0
M  V30 35 C 2.6527 11.0109 0.0 0
M  V30 36 C 1.2459 10.3846 0.0 0
M  V30 37 N 2.8137 12.5424 0.0 0
M  V30 38 N 0.0000 11.2898 0.0 0
M  V30 39 C 1.5677 13.4477 0.0 0
M  V30 40 C 0.1609 12.8213 0.0 0
M  V30 41 C 19.3585 10.6695 0.0 0 CFG=1
M  V30 42 C 20.2637 9.4236 0.0 0
M  V30 43 N 20.2637 11.9153 0.0 0
M  V30 44 C 21.7283 9.8995 0.0 0
M  V30 45 C 21.7283 11.4395 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 2 1 17
M  V30 2 1 2 3
M  V30 3 2 2 4
M  V30 4 1 2 21
M  V30 5 1 3 5
M  V30 6 1 5 6
M  V30 7 1 41 6 CFG=1
M  V30 8 1 7 22
M  V30 9 1 8 43
M  V30 10 1 9 10
M  V30 11 1 9 11
M  V30 12 2 9 12
M  V30 13 1 10 13
M  V30 14 1 10 14
M  V30 15 2 11 15
M  V30 16 1 11 16
M  V30 17 1 12 17
M  V30 18 1 12 18
M  V30 19 1 13 19
M  V30 20 2 13 20
M  V30 21 2 14 21
M  V30 22 1 15 22
M  V30 23 1 15 30
M  V30 24 1 16 19
M  V30 25 1 17 21
M  V30 26 2 18 22
M  V30 27 2 19 23
M  V30 28 1 20 24
M  V30 29 1 23 25
M  V30 30 1 24 25
M  V30 31 2 24 26
M  V30 32 2 25 27
M  V30 33 1 26 28
M  V30 34 1 27 29
M  V30 35 2 28 29
M  V30 36 1 30 31
M  V30 37 1 30 32
M  V30 38 1 31 33
M  V30 39 1 32 34
M  V30 40 1 33 34
M  V30 41 1 33 35
M  V30 42 1 35 36
M  V30 43 2 35 37
M  V30 44 2 36 38
M  V30 45 1 37 39
M  V30 46 1 38 40
M  V30 47 2 39 40
M  V30 48 1 41 42
M  V30 49 1 41 43
M  V30 50 1 42 44
M  V30 51 1 43 45
M  V30 52 1 44 45
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 41)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
865311-47-3

> <cas.index.name>
3H-Benzo[b]pyrido[3,2,1-kl]phenoxazine-2-carboxamide, 5-fluoro-N-[2-[(2S)-1-methyl-2-pyrrolidinyl]ethyl]-3-oxo-6-[3-(2-pyrazinyl)-1-pyrrolidinyl]-

> <molecular.formula>
C35H33FN6O3

> <molecular.weight>
604.67

> <boiling.point.predicted>
845.3±65.0 °C    Press: 760 Torr

> <density.predicted>
1.44±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
11.46±0.20    Most Acidic Temp: 25 °C

$$$$
