3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
1.8058 -3.0140 0.0840 F 0 0 0 0 0 0 0 0 0 0 0 0
1.0471 1.6316 -0.3233 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2082 -2.5927 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4991 -1.4815 0.8278 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.3473 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8264 1.2219 -0.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7898 -0.4561 -0.1882 N 0 0 1 0 0 0 0 0 0 0 0 0
5.6306 -0.2029 -0.2056 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4579 2.6496 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9590 3.6680 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 3.2922 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8765 0.1630 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1754 0.9336 -0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5088 0.3833 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3270 -1.1678 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4105 -0.6825 -0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5136 -0.2155 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8349 0.5181 0.7943 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5738 -1.0669 -1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -0.3159 -1.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -0.2880 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7848 -1.4496 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4226 -2.2347 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9458 -1.9874 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6509 0.6544 2.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1642 -0.4104 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2578 2.1029 -1.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4330 2.9588 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5442 3.3490 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 4.6420 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1731 4.0567 0.2603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1644 2.7722 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8097 1.8124 -0.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 -1.1757 1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9036 0.3950 1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6209 1.5274 0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0113 -1.0405 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7796 -2.1185 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5073 -0.8432 -2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7012 0.6847 -1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8446 -1.1376 0.1430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7650 -3.2602 0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 1.2139 2.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 -0.3239 2.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5862 1.1938 1.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 1.8306 -2.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1902 1.6873 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3580 3.1914 -1.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4711 -1.5972 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 22 2 0 0 0 0
4 26 1 0 0 0 0
4 49 1 0 0 0 0
5 26 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 19 1 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 11 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 2 0 0 0 0
12 15 1 0 0 0 0
13 21 2 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
15 22 1 0 0 0 0
15 23 2 0 0 0 0
16 24 2 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-8-methoxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)
4.3 InChIKey
XUBOMFCQGDBHNK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)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)
