3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
3.0343 -1.9556 0.2026 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0044 2.0472 -1.2689 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3888 1.8711 1.7594 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9615 0.8486 -0.9249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3957 0.4079 -0.0399 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3774 0.9046 -0.3168 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5685 2.2468 0.9302 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3369 2.3558 1.4509 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 0.0641 0.0263 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0374 -1.3062 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5800 1.0641 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7576 -0.1945 -0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2913 -1.4202 0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6751 1.8391 -1.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1536 0.0378 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1850 -2.3203 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1976 1.2961 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 -0.8659 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6538 1.5243 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5419 -2.0503 0.9533 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8106 1.0795 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 1.3827 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4577 -0.2548 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7108 -1.1916 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7971 -0.5393 0.7979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3034 -2.4131 -1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3896 -1.7605 1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6428 -2.6974 0.1168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1197 0.1409 1.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1403 -1.9307 -0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3085 -1.3019 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1643 0.0224 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4033 1.3427 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 2.5679 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9903 2.3858 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6113 0.9608 -0.5202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8117 -3.2627 1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0865 -0.6297 0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2073 -2.7602 1.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5672 1.0985 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5634 1.8649 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3275 2.7803 1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4522 -0.9840 -2.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6174 0.1814 1.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5007 -3.1426 -1.9860 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6561 -1.9813 2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1046 -3.6481 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 17 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 19 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
13 16 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 47 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
4.2 InChI
InChI=1S/C20H19N5O3/c1-25-15-9-5-6-10-16(15)28-12-14(20(25)27)21-19(26)18-22-17(23-24-18)11-13-7-3-2-4-8-13/h2-10,14H,11-12H2,1H3,(H,21,26)(H,22,23,24)/t14-/m0/s1
4.3 InChIKey
LYPAFUINURXJSG-AWEZNQCLSA-N
4.4 Canonical SMILES
CN1C2=CC=CC=C2OCC(C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
4.5 Isomeric SMILES
CN1C2=CC=CC=C2OC[C@@H](C1=O)NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
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)
