3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-2.3656 3.3656 -0.1358 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0028 -5.9566 -0.2100 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6510 3.5474 -0.1553 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0411 2.8277 0.6843 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7298 0.9019 -0.3390 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0401 0.6837 0.0753 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 -0.3039 -0.0173 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7407 -0.4489 0.0331 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9153 1.0339 -1.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3969 -0.5403 0.7993 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 0.9914 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 -0.5330 1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7030 1.0930 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6833 0.1372 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 0.5114 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1366 -0.3527 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 2.4453 -0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9613 1.8923 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0620 2.8494 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 2.3584 -0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0444 0.0402 0.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4217 1.3233 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5505 -1.8681 -0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9313 -2.4401 -1.1406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9850 -2.6773 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8527 1.6290 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 -3.8211 -1.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8001 -4.0585 0.9592 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1806 -4.6304 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 0.3235 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7048 2.0322 -1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8185 -0.6258 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1789 -1.4194 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 1.1614 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5853 1.8118 0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0683 0.2381 1.9274 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -1.5017 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9393 -0.9150 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7606 -0.2180 -0.5524 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4086 0.4168 1.0696 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3942 -1.3322 0.7561 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1594 3.9115 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7916 -0.7473 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5967 -1.8255 -1.9724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4625 -2.2470 1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -4.2671 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1365 -4.6887 1.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9908 3.0684 0.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 29 1 0 0 0 0
3 20 2 0 0 0 0
4 26 1 0 0 0 0
4 48 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 15 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 42 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 27 1 0 0 0 0
24 44 1 0 0 0 0
25 28 2 0 0 0 0
25 45 1 0 0 0 0
27 29 2 0 0 0 0
27 46 1 0 0 0 0
28 29 1 0 0 0 0
28 47 1 0 0 0 0
M ISO 3 39 2 40 2 41 2
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-[4-(trideuteriomethyl)piperazin-1-yl]quinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C21H19F2N3O3/c1-24-6-8-25(9-7-24)19-11-18-15(10-17(19)23)20(27)16(21(28)29)12-26(18)14-4-2-13(22)3-5-14/h2-5,10-12H,6-9H2,1H3,(H,28,29)/i1D3
4.3 InChIKey
NOCJXYPHIIZEHN-FIBGUPNXSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F
4.5 Isomeric SMILES
[2H]C([2H])([2H])N1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)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)
