3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
6.3412 3.9537 -1.3778 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7039 1.6330 -1.9899 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.8602 1.4394 -1.6929 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7557 -0.2103 -2.6061 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0775 -2.2373 1.0944 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6217 -1.4189 -2.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1727 -3.4801 -1.4207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1754 -2.6398 1.2122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 0.3202 3.0529 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8691 1.9383 1.9785 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4931 0.2191 -0.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2787 -0.2289 0.5380 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 -1.4404 0.9555 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2532 -0.3351 1.5150 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3246 -1.4853 -0.0710 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7714 -0.9447 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 -0.2482 0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5797 0.5153 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2549 0.9199 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0399 -2.2676 -1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6932 -2.5584 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5496 1.4448 -0.7558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8402 2.2255 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1592 2.7737 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8151 3.1605 -0.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 -1.5563 1.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -2.0342 -3.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6074 -0.1906 1.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6064 0.7501 2.1513 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 -0.8507 -0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5180 0.6075 1.7181 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 -0.7124 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8235 0.7458 1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2186 0.0859 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0118 1.3417 3.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6882 0.7647 -1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2816 -1.0665 0.8416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3698 -1.4181 -0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4233 -3.4007 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 -2.8781 2.2785 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5874 1.1422 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 2.5202 -0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5213 4.1966 -0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2035 -2.5247 -3.9699 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 -2.7513 -3.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9961 -1.2512 -4.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3136 -1.4550 -0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2464 1.1139 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6030 -1.2320 -1.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5300 1.3646 1.7934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 2.0024 3.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2949 1.9094 4.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.8575 4.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 36 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
5 15 1 0 0 0 0
5 21 1 0 0 0 0
6 20 1 0 0 0 0
6 27 1 0 0 0 0
7 20 2 0 0 0 0
8 26 2 0 0 0 0
9 29 1 0 0 0 0
9 35 1 0 0 0 0
10 29 2 0 0 0 0
11 34 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 21 1 0 0 0 0
13 26 1 0 0 0 0
14 26 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
25 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
30 32 1 0 0 0 0
30 47 1 0 0 0 0
31 33 2 0 0 0 0
31 48 1 0 0 0 0
32 34 2 0 0 0 0
32 49 1 0 0 0 0
33 34 1 0 0 0 0
33 50 1 0 0 0 0
35 51 1 0 0 0 0
35 52 1 0 0 0 0
35 53 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
methyl 7-chloro-2-[methoxycarbonyl-[4-(trifluoromethoxy)phenyl]carbamoyl]-3,5-dihydroindeno[1,2-e][1,3,4]oxadiazine-4a-carboxylate
4.2 InChI
InChI=1S/C22H17ClF3N3O7/c1-33-18(30)21-10-12-9-13(23)3-8-16(12)17(21)27-28(11-35-21)19(31)29(20(32)34-2)14-4-6-15(7-5-14)36-22(24,25)26/h3-9H,10-11H2,1-2H3
4.3 InChIKey
VBCVPMMZEGZULK-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C12CC3=C(C1=NN(CO2)C(=O)N(C4=CC=C(C=C4)OC(F)(F)F)C(=O)OC)C=CC(=C3)Cl
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)
