3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.4029 -2.2273 -0.7035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1607 -0.0472 -1.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5341 -0.1153 -0.4739 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2262 -2.2354 0.1161 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9279 -3.2895 0.7936 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6908 0.8280 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0042 -1.5722 0.4234 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2075 3.1114 0.2842 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4086 -1.5333 0.0219 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7980 -2.1527 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1902 -4.5174 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4206 -4.5550 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -3.5311 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3945 -0.1872 -0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 2.2201 -0.1140 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7470 3.0649 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3231 2.5950 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3065 1.7266 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6707 1.2764 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 -0.3936 0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 3.1131 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7868 1.6429 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 2.6789 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5280 1.2087 1.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0242 -0.0217 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2778 0.4636 -0.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6265 2.1544 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9519 1.7486 -0.7521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1295 2.7189 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3254 -1.4084 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4275 -2.7643 0.9918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0928 -1.4328 1.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -2.4350 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5548 -1.4172 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5078 -4.2817 -1.6644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7617 -5.5267 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2010 -5.2012 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2327 -5.0557 -0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9662 -3.5161 0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1651 -3.8272 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 -3.0788 1.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 2.3031 -1.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9875 3.0547 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 4.1191 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8980 0.5929 1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 3.8484 -1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3796 1.2376 2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3261 3.0864 -1.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9117 0.4891 1.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3171 -0.7399 0.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3832 3.1788 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6913 2.4236 -1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 -2.5324 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6251 -3.1217 0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1865 -3.5456 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 2 0 0 0 0
3 26 1 0 0 0 0
3 30 1 0 0 0 0
4 30 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 41 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 20 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 29 3 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
15 42 1 0 0 0 0
16 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
20 26 2 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
26 28 1 0 0 0 0
27 28 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(2S)-N-[(1S)-1-cyano-2-[4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]-1,4-oxazepane-2-carboxamide
4.2 InChI
InChI=1S/C23H24N4O4/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28)/t18-,21-/m0/s1
4.3 InChIKey
AEXFXNFMSAAELR-RXVVDRJESA-N
4.4 Canonical SMILES
CN1C2=C(C=CC(=C2)C3=CC=C(C=C3)CC(C#N)NC(=O)C4CNCCCO4)OC1=O
4.5 Isomeric SMILES
CN1C2=C(C=CC(=C2)C3=CC=C(C=C3)C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)OC1=O
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)
