8256885
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
47
9
8
8
8
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
2
3
4
4
5
5
5
6
6
7
7
7
8
9
9
10
11
11
13
14
14
15
15
16
16
17
17
18
18
19
19
20
20
21
22
22
23
23
24
25
25
27
27
28
28
29
30
30
30
24
12
13
26
30
9
12
32
8
10
8
11
13
12
10
16
17
14
31
15
18
19
22
23
20
33
21
34
24
35
25
36
21
37
38
27
39
28
40
26
26
41
29
42
29
43
44
45
46
47
1
2
2
1
1
1
1
1
2
1
1
2
1
1
1
2
2
1
1
1
2
1
2
1
1
1
1
1
1
1
2
1
2
1
1
1
1
2
1
2
1
1
2
1
1
1
1
1
1
1
7
8
13
11
14
31
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
47
8.9282
5.4641
4.5981
8.9282
7.1962
7.1962
5.4641
6.3301
8.0622
8.0622
5.4641
6.3301
4.5981
6.3301
3.732
8.9561
8.9561
7.1962
6.3301
9.8622
9.8622
3.732
2.866
8.0622
7.1962
8.0622
2.866
2
2
8.9282
4.9272
7.1962
8.949
8.949
7.1962
5.7932
10.3979
10.3979
4.269
2.866
7.1962
2.866
1.4631
1.4631
9.5482
8.9282
8.3082
0.31
-2.69
-2.19
2.31
-2.69
-0.69
-0.69
-1.19
-2.19
-1.19
0.31
-2.19
-1.19
0.81
-0.69
-2.7247
-0.6553
0.31
1.81
-2.2108
-1.1692
0.31
-1.19
0.81
2.31
1.81
0.81
-0.69
0.31
3.31
0.62
-3.31
-3.3446
-0.0354
-0.31
2.12
-2.5229
-0.8571
0.62
-1.81
2.93
1.43
-1
0.62
3.31
3.93
3.31
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
5
5
6
6
8
9
9
10
14
14
15
15
16
17
18
19
20
22
23
24
25
27
28
9
12
8
10
12
10
16
17
18
19
22
23
20
21
24
25
21
27
28
26
26
29
29
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
713
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
1
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
5
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B31000000000000000000000000000000000000003060C1000000000000815000001F00100000000C0C81980A32C682C00400A803A5725400820800252200088801267CD80C6632C4B59B94312864D411C8E9879DC8808E20000000000000204000000000000040000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(E)-1-benzoyl-2-(3-fluoro-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(E)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(E)-1-(3-fluoro-4-methoxyphenyl)-3-oxo-3-phenylprop-1-en-2-yl]-1H-quinoxalin-2-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(E)-1-(3-fluoranyl-4-methoxy-phenyl)-3-oxidanylidene-3-phenyl-prop-1-en-2-yl]-1H-quinoxalin-2-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[(E)-1-benzoyl-2-(3-fluoro-4-methoxy-phenyl)vinyl]-1H-quinoxalin-2-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C24H17FN2O3/c1-30-21-12-11-15(14-18(21)25)13-17(23(28)16-7-3-2-4-8-16)22-24(29)27-20-10-6-5-9-19(20)26-22/h2-14H,1H3,(H,27,29)/b17-13+
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
RJDQHIKVKHGBCL-GHRIWEEISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
400.122321
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C24H17FN2O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
400.401783
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C(C=C1)C=C(C2=NC3=CC=CC=C3NC2=O)C(=O)C4=CC=CC=C4)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
COC1=C(C=C(C=C1)/C=C(\C2=NC3=CC=CC=C3NC2=O)/C(=O)C4=CC=CC=C4)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
67.8
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
400.122321
30
0
0
0
1
1
0
0
1
3