3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
50 54 0 0 0 0 0 0 0999 V2000
0.2958 -4.2913 -1.9471 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5057 3.6508 -1.0501 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.5773 3.0515 -0.7736 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 3.5551 0.9479 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1165 -4.4077 1.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9933 3.5370 -1.0729 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9788 -2.5349 -0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -0.5044 0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 0.5877 0.5869 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7715 1.0172 -0.7991 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9516 0.3167 0.4155 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3593 1.4398 -0.2191 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 -2.8963 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0844 -1.7784 0.9926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 -1.3037 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7405 -0.2503 -0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9569 -3.3803 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4312 -3.0340 0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8826 1.4832 -0.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4920 -1.8926 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1760 -2.2242 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2902 -1.0233 1.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 -3.5123 -1.1159 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7197 0.2412 0.8123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0634 -2.3710 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7330 1.3208 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3165 2.8815 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3188 -3.1808 -1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1738 2.4674 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4068 1.2309 1.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5748 2.5395 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2971 3.5317 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5301 2.2930 0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9738 3.4405 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8578 -3.0650 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 -3.8316 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1677 -1.9327 1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7179 -1.7116 2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9052 -1.5715 -1.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7482 -0.9247 -0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -1.8716 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7456 -0.7729 2.4354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 -1.5764 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0899 -2.1304 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7638 -3.5549 -2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0200 0.3821 1.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 4.4338 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3343 1.4291 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4995 2.2287 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2879 4.2643 -0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
5 17 2 0 0 0 0
6 31 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
9 19 2 0 0 0 0
10 16 2 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 24 2 0 0 0 0
12 31 1 0 0 0 0
12 48 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
17 18 1 0 0 0 0
18 21 1 0 0 0 0
18 23 2 0 0 0 0
19 27 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 41 1 0 0 0 0
22 24 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 28 1 0 0 0 0
24 26 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
28 45 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 1 0 0 0 0
30 46 1 0 0 0 0
32 34 1 0 0 0 0
32 47 1 0 0 0 0
33 34 2 0 0 0 0
33 49 1 0 0 0 0
34 50 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
4-[[4-fluoro-3-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazine-7-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
4.2 InChI
InChI=1S/C22H16F4N6O2/c23-16-6-5-12(10-17-13-3-1-2-4-14(13)19(33)29-28-17)9-15(16)20(34)31-7-8-32-18(11-31)27-21(30-32)22(24,25)26/h1-6,9H,7-8,10-11H2,(H,29,33)
4.3 InChIKey
XJGXCBHXFWBOTN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN2C(=NC(=N2)C(F)(F)F)CN1C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
