3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.8569 -1.8162 0.4795 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 2.7179 -0.5161 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.9291 3.2408 -0.6131 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.3160 2.3860 -0.4117 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6304 1.5303 0.4421 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0692 -0.6037 -0.2537 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9734 -1.3769 0.3999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6625 0.1743 0.0334 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4867 -0.2005 -0.0340 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5927 -2.7743 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1270 -3.9047 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 -3.5298 -0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0098 -0.3537 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5890 -1.3193 -0.3395 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8871 0.6845 0.9703 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2481 -0.8081 -0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 1.2587 0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2891 0.4376 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 -1.0711 0.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3735 -0.5930 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4435 0.9596 -0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8356 0.1364 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2643 -2.2415 -1.3530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8687 1.8091 1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8409 1.7258 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8983 1.2605 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 1.9913 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 0.2801 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4828 -2.9421 1.7683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7485 -3.6912 -0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -4.8236 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0394 -4.2083 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3597 -3.1035 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4089 -1.8960 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7068 0.1132 1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3872 -0.3342 -1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5836 -1.6651 -1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 1.8418 1.2751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7625 1.9289 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3760 -0.5597 0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9614 -1.9225 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6190 -3.0949 -1.5878 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4841 -1.7179 -2.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2065 -2.6373 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1035 2.4082 0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4497 2.4801 2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8086 1.4085 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6019 1.6662 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 25 1 0 0 0 0
3 27 1 0 0 0 0
4 26 2 0 0 0 0
5 28 1 0 0 0 0
5 48 1 0 0 0 0
6 28 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 40 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 20 1 0 0 0 0
13 21 2 0 0 0 0
14 16 1 0 0 0 0
14 23 1 0 0 0 0
14 34 1 0 0 0 0
15 17 1 0 0 0 0
15 24 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 25 1 0 0 0 0
19 22 2 0 0 0 0
19 41 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 2 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-cyclopropyl-7-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
4.3 InChIKey
QIPQASLPWJVQMH-DTORHVGOSA-N
4.4 Canonical SMILES
CC1CN(CC(N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F
4.5 Isomeric SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)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)
