3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
1.7518 4.0271 1.4608 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 0.6145 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5240 -1.0168 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3442 -1.3774 -0.2002 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6883 -1.5923 -0.1322 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4193 -0.2564 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0640 -2.2869 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7819 -0.0787 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4344 -2.0656 0.7271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -0.6572 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6623 -1.2025 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 0.8035 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 1.3677 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0526 -1.3452 0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8503 1.6348 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 -0.3035 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4088 2.7488 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6285 3.0122 0.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4962 3.5693 0.0356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7669 -2.2476 0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1422 -0.1693 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1442 -2.1079 1.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8321 -1.0707 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0268 0.7179 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5465 -0.8212 -2.2036 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 -2.9901 -0.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4030 -2.7421 0.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4536 0.4086 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 0.5865 0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3162 -1.4862 1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8486 -3.0431 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3514 -0.7262 -0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0986 -2.1741 0.6653 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6225 -0.5909 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7146 1.2148 1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2851 3.1877 -1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 4.6408 0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -3.0775 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6803 0.6384 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6802 -2.8161 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9041 -0.9671 0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 10 2 0 0 0 0
5 14 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 21 2 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 19 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzoxazepine
4.2 InChI
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
4.3 InChIKey
XJGVXQDUIWGIRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)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)
