3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-2.7130 -3.2649 -0.3379 F 0 0 0 0 0 0 0 0 0 0 0 0
0.9235 5.9567 0.0115 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2955 -3.5954 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6848 -2.9798 0.6599 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4535 -1.0380 -0.2722 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3139 -0.5740 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9599 0.4521 0.2690 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4977 0.4166 0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6492 0.7586 -0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1791 -1.0789 1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1405 0.8490 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6510 -0.9238 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9882 -1.0206 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 -0.5093 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9423 -0.0979 0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6531 -1.8948 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7158 -2.3771 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3965 -2.8188 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0472 -2.4026 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -0.1130 0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -1.4044 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 1.8423 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1711 2.5430 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3843 2.5436 -1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5457 -1.7543 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0270 3.9303 1.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2403 3.9310 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0617 4.6244 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 1.5221 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0884 0.9740 -1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9921 -2.1352 1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9685 -0.5184 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3871 1.8797 -1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3786 0.2184 -1.7408 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9039 -1.6085 -0.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 -1.2030 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9453 0.5169 0.0154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1633 0.9586 0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2048 -3.8840 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5461 0.6545 0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1418 2.0136 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5217 2.0147 -2.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8876 4.4704 2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2668 4.4715 -2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 -3.2508 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 28 1 0 0 0 0
3 19 2 0 0 0 0
4 25 1 0 0 0 0
4 45 1 0 0 0 0
5 25 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 37 1 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 38 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 25 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 26 1 0 0 0 0
23 41 1 0 0 0 0
24 27 2 0 0 0 0
24 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 44 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
6-fluoro-1-(4-fluorophenyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28)
4.3 InChIKey
XBHBWNFJWIASRO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)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)
