70698657
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
9
7
7
7
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
8
9
10
10
11
11
12
12
13
14
15
15
16
16
17
17
17
18
18
18
19
19
20
20
21
21
22
22
23
23
24
24
25
25
26
26
28
27
5
6
13
7
8
9
13
8
9
7
10
14
15
16
11
29
12
17
14
18
30
31
19
20
21
22
32
33
34
35
36
37
23
38
24
39
25
40
26
41
27
42
27
43
28
44
28
45
46
1
1
1
1
1
2
1
2
1
2
2
1
1
1
1
2
1
1
1
2
1
1
1
2
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
2
1
1
1
2
1
1
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
8.2514
5.3853
7.1174
3.8555
5.3853
6.2514
7.1174
6.2514
4.4391
6.2353
7.1333
8.0354
4.4391
8.0274
6.7514
3.6949
7.1295
8.9034
6.2514
7.7514
3.901
2.7443
6.7514
8.2514
3.1567
2
7.7514
2.2062
5.6948
4.2465
8.5607
7.7495
7.1271
6.5095
9.2113
9.4415
8.5954
5.6314
8.0614
4.4904
2.6164
6.4414
8.8714
3.2846
1.4107
1.7448
-4.0166
0.9474
-0.0526
0.4474
-0.0526
1.4474
0.9474
-0.5526
-0.3573
2.4889
3.0167
2.4958
1.2521
1.4542
-1.4186
-1.0252
4.0166
2.9925
-2.2846
-1.4186
-2.0037
-0.7145
-3.1507
-2.2846
-2.6715
-1.3824
-3.1506
-2.3609
2.7927
1.8414
1.1381
4.019
4.6367
4.0143
2.4544
3.3004
3.5306
-2.2846
-0.8817
-2.1963
-0.1078
-3.6876
-2.2846
-3.2782
-1.1898
-2.775
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
2
2
2
3
3
4
4
5
5
6
6
7
10
11
12
15
15
16
16
19
20
21
22
23
24
25
26
5
6
13
7
8
9
13
8
9
7
10
14
11
12
14
19
20
21
22
23
24
25
26
27
27
28
28
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
528
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
3
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
0
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
2
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07B01000000000000000000000000000001600000003C60C1000000000058B1F400001D00000000000C08811E0C37D0B70C1800A0032463640082802D3112A009D8203874988868E2C0D9D1942408688002C8C8271080C00E88000040001000201000008000200040000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-fluorophenyl)-7,8-dimethyl-3-phenyl-imidazo[1,5-a]quinoxaline
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-fluorophenyl)-7,8-dimethyl-3-phenylimidazo[1,5-a]quinoxaline
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-fluorophenyl)-7,8-dimethyl-3-phenylimidazo[1,5-a]quinoxaline
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-fluorophenyl)-7,8-dimethyl-3-phenyl-imidazo[1,5-a]quinoxaline
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
4-(4-fluorophenyl)-7,8-dimethyl-3-phenyl-imidazo[1,5-a]quinoxaline
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C24H18FN3/c1-15-12-20-21(13-16(15)2)28-14-26-22(17-6-4-3-5-7-17)24(28)23(27-20)18-8-10-19(25)11-9-18/h3-14H,1-2H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
YTPVABRRUGXMNN-UHFFFAOYSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.148476
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C24H18FN3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.418223
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)F)C5=CC=CC=C5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=CC2=C(C=C1C)N3C=NC(=C3C(=N2)C4=CC=C(C=C4)F)C5=CC=CC=C5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
30.2
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
367.148476
28
0
0
0
0
0
0
0
1
1