3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
1.5600 -3.1250 0.0695 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 -2.3906 0.2730 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6223 -1.1150 0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9810 0.6866 -0.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 -0.6275 -0.3251 N 0 0 3 0 0 0 0 0 0 0 0 0
4.8376 0.5721 0.9059 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.8125 1.3128 -0.3049 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 0.4987 -0.9437 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9525 -0.6584 0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6989 -0.1597 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6614 -1.4793 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8442 1.4196 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3111 2.6881 -0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3028 -0.7840 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 3.2752 0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6943 3.7921 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1163 1.2539 1.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9278 0.2004 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 0.3319 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7623 -2.0515 -0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4557 -1.0934 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 1.1115 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6170 -2.2109 0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9261 -1.2815 0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7770 -0.0690 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2375 -0.0970 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8561 0.9856 -1.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8658 -1.2364 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4458 0.5493 -1.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 -0.9733 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7390 -2.4526 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4607 -1.6157 1.4013 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2963 2.3281 -0.2252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0346 1.7071 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 2.9344 -1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4774 3.9082 -0.0379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0354 2.7330 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2952 3.5663 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8773 4.7708 -0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9879 2.1568 1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5734 1.5429 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8220 0.6100 1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9113 1.3019 -0.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 2.0281 -0.2857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0190 -3.2083 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5981 -1.1667 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 24 2 0 0 0 0
3 26 1 0 0 0 0
3 46 1 0 0 0 0
4 26 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 13 1 0 0 0 0
7 18 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 27 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 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 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-cyclopropyl-6-fluoro-7-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-4-oxoquinoline-3-carboxylic acid
4.2 InChI
InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)
4.3 InChIKey
QMLVECGLEOSESV-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CC2CC1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)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)
