3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
67 72 0 1 0 0 0 0 0999 V2000
3.9429 -3.7094 0.6480 F 0 0 0 0 0 0 0 0 0 0 0 0
6.5309 -4.4392 0.2005 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6894 1.6894 -0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1217 2.4923 -2.4650 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -2.0334 -1.4384 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5859 1.9364 -0.7476 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0343 -0.4215 -0.1789 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3938 -0.0614 1.8277 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 3.4368 -0.0172 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0019 -2.4203 -0.5988 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.1247 -2.0112 0.5617 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 0.6905 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -1.0778 0.1842 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8082 1.2177 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8275 0.2907 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1838 -0.7801 -1.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 -0.0773 1.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7843 2.3483 -1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8183 1.4365 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4251 0.5603 -1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0197 1.8000 -1.0039 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3170 1.3274 1.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9715 2.1760 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4123 -1.4937 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3210 2.0737 -1.3261 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -0.4260 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8158 -1.6664 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2081 1.8393 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9014 -1.6528 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 -2.8044 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3306 -0.5588 -0.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9723 0.5336 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7282 3.1215 2.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3333 3.8751 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -3.1804 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6545 -0.9349 -0.7685 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2501 0.2057 1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0601 -2.2456 -0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7724 -1.0562 1.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5739 1.5097 0.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4781 -1.9989 0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4112 0.4152 -2.1599 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7275 1.5718 -2.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0505 -0.0121 1.6333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3641 -0.5755 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3976 -1.5741 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 -0.8686 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3554 -0.5172 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1997 3.2202 -0.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5296 2.6631 -2.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 1.1081 1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2016 2.2767 1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 0.6464 -2.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8101 0.5396 -2.7104 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 2.6404 -1.7121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0848 -1.0123 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3348 0.4448 2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5076 1.2317 2.9709 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0650 0.4703 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1847 -3.3617 -0.9228 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5505 1.5045 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4174 3.5128 2.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7038 4.8844 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3704 -0.2070 -1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8321 0.9160 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0909 -2.5386 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7657 -1.3343 1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 35 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 25 2 0 0 0 0
5 27 2 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
6 25 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 17 1 0 0 0 0
8 56 1 0 0 0 0
8 57 1 0 0 0 0
9 23 1 0 0 0 0
9 34 2 0 0 0 0
10 27 1 0 0 0 0
10 29 1 0 0 0 0
10 60 1 0 0 0 0
11 29 1 0 0 0 0
11 39 2 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 19 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 22 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
22 23 2 0 0 0 0
22 28 1 0 0 0 0
24 30 2 0 0 0 0
24 31 1 0 0 0 0
26 29 2 0 0 0 0
26 32 1 0 0 0 0
28 33 2 0 0 0 0
28 58 1 0 0 0 0
30 35 1 0 0 0 0
31 36 2 0 0 0 0
31 59 1 0 0 0 0
32 37 2 0 0 0 0
32 61 1 0 0 0 0
33 34 1 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 38 2 0 0 0 0
36 38 1 0 0 0 0
36 64 1 0 0 0 0
37 39 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
39 67 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
4.2 InChI
InChI=1S/C28H28F2N6O3/c29-20-6-1-4-17(23(20)30)18-8-9-22(25-19(24(18)31)5-2-12-32-25)39-28(38)35-14-10-16(11-15-35)36-21-7-3-13-33-26(21)34-27(36)37/h1-7,12-13,16,18,22,24H,8-11,14-15,31H2,(H,33,34,37)/t18-,22+,24-/m0/s1
4.3 InChIKey
KRNAOFGYEFKHPB-ANJVHQHFSA-N
4.4 Canonical SMILES
C1CC(C2=C(C=CC=N2)C(C1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6
4.5 Isomeric SMILES
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6
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)
