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3-Amino-5-fluoro-1-(4-fluoro-benzyl)-1,3-dihydro-indol-2-one 1HCl salt |
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ID: B204152 Supplier:BEYOND PHARMATECH CORPORATION LIMITED SMILES:N1(C(=O)C(c2c1ccc(c2)F)N)Cc1ccc(F)cc1 FORMULA: C15H12F2N2O
MASS: 274.2654
EXACT MASS: 274.0917695
INTERATOMIC DISTANCES
N 1 C 2 C 3 C 4 C 5 C 6
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N 1 0.0000
C 2 0.4442 0.0000
C 3 0.7159 0.7181 0.0000
C 4 0.4427 0.7181 0.4417 0.0000
C 5 0.7167 0.4442 0.4427 0.7159 0.0000
C 6 0.5039 0.8814 1.1825 0.8000 1.2183 0.0000
C 7 0.8088 1.1561 0.7690 0.4445 1.1372 0.9598
C 8 1.1343 1.1544 0.4423 0.7654 0.8084 1.5624
O 9 0.8995 0.5625 1.2652 1.2652 0.8994 1.1482
N 10 1.2181 0.8822 0.7975 1.1808 0.5034 1.7167
C 11 1.3212 1.4667 0.7667 0.8848 1.1954 1.6514
C 12 0.7292 0.9735 1.4449 1.1124 1.3825 0.3612
C 13 1.1954 1.4667 0.8848 0.7667 1.3212 1.4032
C 14 1.4553 1.4928 2.1372 1.8875 1.9361 1.1996
F 15 1.9738 2.1031 1.3884 1.5357 1.7880 2.2844
F 16 1.9767 1.9686 2.6418 2.4131 2.4047 1.7304
C 17 0.7468 0.7766 1.4095 1.1885 1.2204 0.6588
C 18 1.1389 1.3900 1.8507 1.4905 1.8028 0.6926
C 19 1.4471 1.6047 2.1612 1.8411 2.0427 1.0666
C 20 1.1635 1.1159 1.7975 1.6061 1.5527 1.0445
C 7 C 8 O 9 N 10 C 11 C 12
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C 7 0.0000
C 8 0.8875 0.0000
O 9 1.6890 1.6879 0.0000
N 10 1.5636 0.9579 1.1508 0.0000
C 11 0.7691 0.4424 2.0246 1.3995 0.0000
C 12 1.3180 1.8552 1.0488 1.8541 1.9867 0.0000
C 13 0.4445 0.7654 2.0246 1.6483 0.4417 1.7598
C 14 2.1477 2.5745 1.2072 2.3139 2.7723 0.8392
F 15 1.3528 0.9803 2.6535 1.8787 0.6528 2.6279
F 16 2.6801 3.0824 1.5928 2.7387 3.2970 1.3694
C 17 1.5055 1.8484 0.6644 1.6342 2.0673 0.4190
C 18 1.6248 2.2483 1.3925 2.2719 2.3415 0.4203
C 19 2.0212 2.5797 1.4554 2.4745 2.7130 0.7287
C 20 1.9263 2.2396 0.7871 1.9057 2.4801 0.7273
C 13 C 14 F 15 F 16 C 17 C 18
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C 13 0.0000
C 14 2.5847 0.0000
F 15 0.9256 3.4228 0.0000
F 16 3.1168 0.5324 3.9487 0.0000
C 17 1.9235 0.7288 2.7201 1.2359 0.0000
C 18 2.0685 0.7274 2.9679 1.1971 0.7281 0.0000
C 19 2.4657 0.4191 3.3503 0.7961 0.8420 0.4217
C 20 2.3451 0.4203 3.1327 0.8527 0.4217 0.8409
C 19 C 20
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C 19 0.0000
C 20 0.7281 0.0000
ATOMIC CHARGES
N 1 -0.2531538195
C 2 0.2513267946
C 3 0.0197541257
C 4 0.0521576691
C 5 0.1915848467
C 6 0.1247606805
C 7 0.0169528676
C 8 0.0284752407
O 9 -0.2726003804
N 10 -0.1181838423
C 11 0.1399686938
C 12 -0.0018556320
C 13 0.0308971383
C 14 0.1401252363
F 15 -0.2041804761
F 16 -0.2041720939
C 17 -0.0002970575
C 18 -0.0002970575
C 19 0.0293685330
C 20 0.0293685330
BOND ANGLES
5 3 4 C3 Car Car 108.095
3 4 1 Car Car Nam 108.095
8 11 13 Car Car Car 119.938
11 13 7 Car Car Car 120.407
19 14 20 Car Car Car 120.321
14 20 17 Car Car Car 119.877
4 3 5 Car Car C3 108.095
3 5 2 Car C3 C2 108.132
20 14 19 Car Car Car 120.321
14 19 18 Car Car Car 119.803
13 11 8 Car Car Car 119.938
11 8 3 Car Car Car 120.118
TORSION ANGLES
5 2 1 4 0.026
5 2 1 6 179.974
9 2 1 4 179.974
9 2 1 6 0.026
8 3 4 1 179.974
8 3 4 7 0.026
5 3 4 1 0.026
5 3 4 7 179.974
3 4 1 2 0.026
3 4 1 6 179.974
7 4 1 2 179.974
7 4 1 6 0.026
10 5 2 1 179.974
10 5 2 9 0.026
3 5 2 1 0.026
3 5 2 9 179.974
12 6 1 2 0.026
12 6 1 4 179.974
13 7 4 3 0.026
13 7 4 1 179.974
11 8 3 4 0.026
11 8 3 5 179.974
15 11 13 7 179.974
8 11 13 7 0.026
17 12 6 1 0.026
18 12 6 1 179.974
11 13 7 4 0.026
16 14 20 17 179.974
19 14 20 17 0.026
20 17 12 6 179.974
20 17 12 18 0.026
19 18 12 6 179.974
19 18 12 17 0.026
14 19 18 12 0.026
14 20 17 12 0.026
4 3 5 2 0.026
4 3 5 10 179.974
8 3 5 2 179.974
8 3 5 10 0.026
20 14 19 18 0.026
16 14 19 18 179.974
13 11 8 3 0.026
15 11 8 3 179.974
CHIRAL ATOMS
N 1 is chiral: counterclockwise
C 5 is chiral: counterclockwise
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