3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
48 53 0 0 0 0 0 0 0999 V2000
-0.8490 -3.3393 1.0208 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6046 4.6206 0.0571 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8200 -0.7011 0.5164 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6560 0.5471 -0.9017 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2546 -3.0423 1.9146 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8533 0.1849 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 1.3944 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 2.2273 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 2.6727 -1.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8077 0.4111 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2454 3.4709 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5944 -1.3116 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 -0.5233 -0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7810 -1.2493 1.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5513 -0.7342 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 -2.5197 1.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5250 -0.1809 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4728 -2.3818 2.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 -1.4872 -2.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8392 -0.3625 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0631 -1.1281 -1.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9808 -1.6848 -2.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -1.3113 -2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1155 -0.0157 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4330 -0.7484 -1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1460 0.6019 0.3695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9985 1.5475 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2891 0.2531 1.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9943 2.1444 0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2849 0.8499 2.4857 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1375 1.7956 1.9159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8718 0.9046 -0.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2290 2.0319 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 2.2511 1.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 2.9078 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1143 2.7855 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7400 -0.7553 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 0.4086 0.6353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2022 -2.8408 2.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1472 -1.9261 -2.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1483 -2.2761 -3.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6074 -1.8949 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4567 -0.8959 -1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9005 1.8379 -1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6365 -0.4846 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6575 2.8817 0.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 0.5779 3.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9127 2.2604 2.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 11 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 10 2 0 0 0 0
4 13 1 0 0 0 0
5 16 2 0 0 0 0
5 18 1 0 0 0 0
6 20 1 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
12 13 2 0 0 0 0
12 16 1 0 0 0 0
13 15 1 0 0 0 0
14 18 2 0 0 0 0
14 37 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
17 20 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 2 0 0 0 0
19 40 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 43 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
3-[8-chloro-1-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]cyclobutan-1-one
4.2 InChI
InChI=1S/C25H17ClN4O/c26-24-23-22(29-25(18-12-19(31)13-18)30(23)11-10-27-24)17-7-6-16-8-9-20(28-21(16)14-17)15-4-2-1-3-5-15/h1-11,14,18H,12-13H2
4.3 InChIKey
LEJRWMNNXWPDNP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C(CC1=O)C2=NC(=C3N2C=CN=C3Cl)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6
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)
