3822
1
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51
9
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8
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6
6
6
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6
6
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6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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27
14
17
18
11
12
13
15
17
18
18
22
45
9
10
14
30
11
31
32
12
33
34
35
36
37
38
15
39
40
16
41
42
19
20
21
23
43
24
44
22
25
26
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46
27
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28
48
29
49
29
50
51
1
2
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
2
1
1
2
2
2
1
1
1
1
1
1
1
2
1
1
1
5
255
1
2
3
4
5
6
7
8
9
10
11
12
13
14
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49
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51
2
5.4641
11.5263
9.7942
8.0622
10.6603
11.5263
6.3301
6.3301
7.1962
7.1962
8.0622
8.9282
5.4641
9.7942
4.5981
11.5263
10.6603
4.5981
3.732
12.3923
12.3923
3.732
2.866
13.2862
13.2862
2.866
14.1923
14.1923
5.7932
6.1181
5.7196
6.7976
7.5947
7.5947
6.7976
8.2742
8.6728
9.3267
8.5297
9.3957
10.1928
5.135
3.732
11.5263
3.732
2.3291
13.2791
13.2791
14.7281
14.7281
0.44
-2.56
-1.06
1.94
-0.06
0.44
1.94
-1.06
-0.06
-1.56
0.44
-1.06
0.44
-1.56
-0.06
-1.06
-0.06
1.44
-0.06
-1.56
0.44
1.44
0.44
-1.06
-0.0947
1.9747
-0.06
0.4192
1.4608
-0.75
0.5226
-0.1677
-2.0349
-2.0349
0.9149
0.9149
-1.6426
-0.9523
0.9149
0.9149
-0.5349
-0.5349
0.25
-2.18
2.56
1.06
-1.37
-0.7146
2.5946
0.1071
1.7729
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
6
6
7
7
16
16
17
19
20
21
21
22
23
24
25
26
28
17
18
18
22
19
20
21
23
24
22
25
26
27
27
28
29
29
0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
627
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
00000371E07B31000000000000000000000000000000000000003C7881000000000000B14000001F00100000000D0CC1980C31C083C000008802A55250008200002502000888010864C888603AC0D591942188689722C8C9E71C88C08E00000000000200000000000000040000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperidinyl]ethyl]-1H-quinazoline-2,4-dione
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
3-[2-[4-(4-fluorobenzoyl)piperidino]ethyl]-1H-quinazoline-2,4-quinone
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FPCCSQOGAWCVBH-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
395.16452
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C22H22FN3O3
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
395.426783
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
69.7
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
395.16452
29
0
0
0
0
0
0
0
1
10