3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.4151 1.9731 -1.2383 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0899 -1.8089 2.8350 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7233 1.2841 0.0698 N 0 0 2 0 0 0 0 0 0 0 0 0
5.0527 -0.4655 -0.2864 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6583 0.1440 -0.4480 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9510 -0.2313 1.4326 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0182 1.7447 -1.5714 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0792 0.8091 0.4303 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9796 2.0009 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3724 2.8356 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1131 2.0420 1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9567 3.2531 1.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7612 0.0430 -0.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8278 0.1890 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7092 -1.1983 -1.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9109 -1.3307 0.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4709 0.8437 -0.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9349 -0.3038 -2.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -1.8674 1.3413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7212 -1.2783 -0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9235 0.8086 -0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 -1.9652 0.6116 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9843 0.5958 0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 -2.0338 -1.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -1.3033 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4319 -3.3725 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1450 1.3713 0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0751 -3.4290 -1.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7602 -4.0999 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1621 2.4490 -1.7063 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 2.3008 -0.8788 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9331 0.1706 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9681 1.6659 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1426 2.6442 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3579 2.2513 2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 3.7217 2.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1179 2.4384 0.9569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9919 1.3931 2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9846 3.9683 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4949 3.7682 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8529 0.7340 -1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1504 -0.8014 -1.0481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 -0.3408 -1.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 -0.5136 0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7090 -1.5283 -1.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1411 -2.0889 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2211 -2.1643 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5474 -0.7751 1.7566 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0127 -0.1123 -3.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3856 0.6538 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6232 -0.7949 -3.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0158 -1.0776 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6254 -2.6748 0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 -2.2936 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5358 -1.5395 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6474 -0.0240 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9691 -3.9197 1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9830 1.2535 0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5579 -3.9862 -2.1293 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 -5.1853 -0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1713 3.1646 -2.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1466 2.8944 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 2 0 0 0 0
2 25 2 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 23 1 0 0 0 0
6 25 1 0 0 0 0
6 56 1 0 0 0 0
7 21 1 0 0 0 0
7 30 2 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 17 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 18 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 22 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 55 1 0 0 0 0
26 29 1 0 0 0 0
26 57 1 0 0 0 0
27 31 2 0 0 0 0
27 58 1 0 0 0 0
28 29 2 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
11-[2-[2-(diethylaminomethyl)piperidin-1-yl]acetyl]-5H-pyrido[2,3-b][1,4]benzodiazepin-6-one
4.2 InChI
InChI=1S/C24H31N5O2/c1-3-27(4-2)16-18-10-7-8-15-28(18)17-22(30)29-21-13-6-5-11-19(21)24(31)26-20-12-9-14-25-23(20)29/h5-6,9,11-14,18H,3-4,7-8,10,15-17H2,1-2H3,(H,26,31)
4.3 InChIKey
UBRKDAVQCKZSPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CC1CCCCN1CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4
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)
