3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.3998 2.4439 0.7567 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3563 -1.0340 2.5499 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3601 -1.3720 -0.5870 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -2.0151 1.4924 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1675 0.7240 0.2440 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1573 0.3363 0.4038 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4324 0.5746 0.1688 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8091 -1.0308 -0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1359 -0.2877 0.3066 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3712 0.3735 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -2.1033 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3683 -1.1146 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3884 1.4627 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -1.2513 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0184 -3.3529 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3149 -2.5118 -1.5214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 -3.5577 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7080 1.1857 0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0048 2.7418 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3368 -0.2626 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6595 2.2043 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9565 3.7605 -0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2838 3.4917 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 0.3356 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7410 1.2934 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1382 -0.8548 -0.7684 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0785 1.0541 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4758 -1.0939 -1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4458 -0.1395 -0.7785 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1269 -0.9317 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4346 -2.7321 2.2133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 -0.4509 -2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 -4.1912 0.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2158 1.2425 0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0426 -2.6721 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4179 -4.5363 -0.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0308 0.2077 0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9792 2.9730 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6912 1.9978 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6646 4.7627 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2410 1.4659 0.6196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0243 4.2853 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4493 -1.6416 -1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8337 1.7973 0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7633 -2.0229 -1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4872 -0.3257 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 12 2 0 0 0 0
3 20 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 10 2 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 34 1 0 0 0 0
7 20 1 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 2 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 23 1 0 0 0 0
22 40 1 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
26 28 1 0 0 0 0
26 43 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1-(2-fluorophenyl)-3-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)urea
4.2 InChI
InChI=1S/C22H17FN4O2/c23-16-11-5-7-13-18(16)25-22(29)27-20-21(28)24-17-12-6-4-10-15(17)19(26-20)14-8-2-1-3-9-14/h1-13,20H,(H,24,28)(H2,25,27,29)
4.3 InChIKey
MTPVBMVUENFFLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
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)
