(14R)-7-Ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-7H-8,12-metheno-4H-pyrazol...
C22H22FN7O
2739829-00-4 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 12.5398 6.0347 0.0 0
M  V30 2 C 13.8410 5.2109 0.0 0
M  V30 3 N 7.3038 11.6680 0.0 0
M  V30 4 C 5.3806 0.0000 0.0 0
M  V30 5 C 6.6682 6.1811 0.0 0
M  V30 6 F 0.0000 7.2667 0.0 0
M  V30 7 C 9.7957 6.0031 0.0 0
M  V30 8 C 8.7422 4.9249 0.0 0
M  V30 9 C 9.2909 7.4998 0.0 0
M  V30 10 N 11.1758 5.3198 0.0 0
M  V30 11 C 7.1820 5.2354 0.0 0
M  V30 12 C 9.4342 3.5375 0.0 0
M  V30 13 C 7.7769 7.6215 0.0 0
M  V30 14 C 10.1534 8.7774 0.0 0
M  V30 15 N 10.9524 3.7961 0.0 0
M  V30 16 C 6.4117 3.8492 0.0 0
M  V30 17 C 7.0813 9.0232 0.0 0
M  V30 18 N 9.4949 10.1640 0.0 0
M  V30 19 C 4.9293 3.9490 0.0 0
M  V30 20 N 6.7880 2.3559 0.0 0
M  V30 21 O 5.4773 8.6769 0.0 0
M  V30 22 C 7.9629 10.2762 0.0 0
M  V30 23 C 4.0011 4.9567 0.0 0
M  V30 24 N 4.3019 2.5235 0.0 0
M  V30 25 N 5.4841 1.5365 0.0 0
M  V30 26 C 5.4094 7.0680 0.0 0 CFG=2
M  V30 27 C 4.0011 6.4967 0.0 0
M  V30 28 C 2.6674 4.1867 0.0 0
M  V30 29 C 2.6674 7.2667 0.0 0
M  V30 30 C 1.3338 4.9567 0.0 0
M  V30 31 C 1.3338 6.4967 0.0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 1 10
M  V30 3 1 3 22
M  V30 4 1 4 25
M  V30 5 1 26 5 CFG=3
M  V30 6 1 6 31
M  V30 7 2 7 8
M  V30 8 1 7 9
M  V30 9 1 7 10
M  V30 10 1 8 11
M  V30 11 1 8 12
M  V30 12 2 9 13
M  V30 13 1 9 14
M  V30 14 1 10 15
M  V30 15 1 11 16
M  V30 16 2 12 15
M  V30 17 1 13 17
M  V30 18 2 14 18
M  V30 19 1 16 19
M  V30 20 2 16 20
M  V30 21 1 17 21
M  V30 22 2 17 22
M  V30 23 1 18 22
M  V30 24 1 19 23
M  V30 25 2 19 24
M  V30 26 1 20 25
M  V30 27 1 21 26
M  V30 28 1 23 27
M  V30 29 2 23 28
M  V30 30 1 24 25
M  V30 31 1 26 27
M  V30 32 2 27 29
M  V30 33 1 28 30
M  V30 34 1 29 31
M  V30 35 2 30 31
M  V30 END BOND
M  V30 BEGIN COLLECTION
M  V30 MDLV30/STEABS ATOMS=(1 26)
M  V30 END COLLECTION
M  V30 END CTAB
M  END
> <cas.rn>
2739829-00-4

> <cas.index.name>
7H-8,12-Metheno-4H-pyrazolo[3,4-h]-1,2,3-triazolo[4,5-k][2,5]benzoxaazacyclotetradecin-11-amine, 7-ethyl-16-fluoro-2,14-dihydro-2,14-dimethyl-, (14R)-

> <molecular.formula>
C22H22FN7O

> <molecular.weight>
419.46

> <boiling.point.predicted>
685.7±65.0 °C    Press: 760 Torr

> <density.predicted>
1.45±0.1 g/cm3    Temp: 20 °C; Press: 760 Torr

> <pka.predicted>
7.43±0.40    Most Basic Temp: 25 °C

$$$$
