3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
-5.3993 -2.4462 -0.7519 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 1.0341 -2.5523 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 1.3719 0.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4135 2.0160 -1.4923 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1676 -0.7243 -0.2464 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1573 -0.3361 -0.4063 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4326 -0.5739 -0.1715 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 1.0305 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1360 0.2875 -0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3710 -0.3738 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4003 2.1037 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3691 1.1151 -1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3885 -1.4628 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7448 1.2506 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0173 3.3534 -0.3272 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3129 2.5112 1.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9625 3.5577 0.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7081 -1.1853 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -2.7419 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 0.2629 0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6601 -2.2037 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9569 -3.7603 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2844 -3.4910 0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7893 -0.3345 0.1489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7408 -1.2941 -0.1571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1383 0.8564 0.7647 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0777 -1.0559 0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 1.0944 1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4450 0.1384 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1269 0.9310 0.5793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4353 2.7334 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0495 0.4497 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7420 4.1922 -0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2161 -1.2419 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 2.6711 2.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4157 4.5363 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0311 -0.2073 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9791 -2.9734 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6919 -1.9967 -0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6651 -4.7626 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 -1.4657 -0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0252 -4.2844 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4498 1.6446 1.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8327 -1.8006 -0.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7628 2.0241 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4860 0.3236 1.0297 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-[(3S)-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)/t20-/m1/s1
4.3 InChIKey
MTPVBMVUENFFLL-HXUWFJFHSA-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
C1=CC=C(C=C1)C2=N[C@@H](C(=O)NC3=CC=CC=C32)NC(=O)NC4=CC=CC=C4F
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)
