3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-1.7712 -2.6903 -0.4716 F 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 -2.2565 -0.3502 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5411 -1.3271 0.4842 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9401 0.7914 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -0.1478 -0.0100 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5534 0.4456 0.2924 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8249 1.5092 0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5760 -0.8614 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 1.1578 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0476 -0.9034 0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7783 1.0513 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3973 -0.3872 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8868 0.4695 0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 0.6704 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9738 0.3988 -0.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 -1.6725 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3444 -0.8470 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -1.9070 -0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 2.8629 0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8043 -1.1280 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1771 1.2208 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7202 0.0180 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 3.6296 -0.7188 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1787 -0.0970 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2341 -1.8911 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4757 -0.3501 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1774 1.8855 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7541 1.5327 -1.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 -1.5530 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6231 -1.3554 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 2.0607 -1.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8836 0.4649 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9092 1.6600 0.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3599 1.4090 -0.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5567 -0.0200 0.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1643 -0.2038 -0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8037 -2.9178 -0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4292 2.8956 1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 3.4053 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7960 2.0973 0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1012 3.6775 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 3.1596 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8365 4.6546 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5152 -1.4428 0.4899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 20 2 0 0 0 0
3 24 1 0 0 0 0
3 44 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 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 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 2 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 37 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-ethyl-6-fluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C17H20FN3O3/c1-3-20-10-12(17(23)24)16(22)11-8-13(18)15(9-14(11)20)21-6-4-19(2)5-7-21/h8-10H,3-7H2,1-2H3,(H,23,24)
4.3 InChIKey
FHFYDNQZQSQIAI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O
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)
