3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-0.7953 -1.3844 0.2330 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 3.2870 -0.3953 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8812 2.3223 -0.2237 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0542 1.1129 0.6027 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2464 -0.9964 -0.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 0.8484 -0.0803 N 0 0 3 0 0 0 0 0 0 0 0 0
-5.5648 -0.3728 -1.2769 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0687 -1.2989 0.2485 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5541 0.8977 0.6636 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.5171 0.5397 -0.8270 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1736 1.5353 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 0.0566 -1.0435 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7595 -0.3335 1.5557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -2.6571 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9221 -1.1751 1.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5359 -3.2165 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9247 -3.7778 -0.4681 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7153 -1.5504 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 0.9386 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2461 -0.1477 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1567 -0.2141 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8472 1.1190 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3183 2.1783 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4432 -1.1612 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0709 2.2732 -0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1124 -0.0113 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 1.2383 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5753 -0.0503 0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3532 1.6190 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6406 1.4719 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2142 2.6048 0.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8203 1.4138 1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9545 -1.0101 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7511 0.2448 -2.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9508 -0.0169 2.5876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8535 -0.9522 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3454 -2.8936 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0140 -2.0841 1.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8603 -0.6176 1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3750 -0.6709 -2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3046 -2.6798 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2731 -3.8324 -0.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0445 -4.7591 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5950 -3.5770 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 -2.2145 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5858 -2.1191 -0.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9688 -2.1002 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5293 3.2499 -0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0348 1.1251 0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 23 1 0 0 0 0
3 27 2 0 0 0 0
4 28 1 0 0 0 0
4 49 1 0 0 0 0
5 28 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
7-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-1-cyclopropyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C20H21F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1
4.3 InChIKey
WEXQOLCYKFJAJZ-ZUZCIYMTSA-N
4.4 Canonical SMILES
C1CC2CN(CC2NC1)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
4.5 Isomeric SMILES
C1C[C@H]2CN(C[C@H]2NC1)C3=C(C=C4C(=C3F)N(C=C(C4=O)C(=O)O)C5CC5)F
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)
