53248756
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12.466
5.4641
8.9942
4.5981
4.5981
5.4641
3.732
2.866
4.5981
2.866
3.732
3.732
5.4641
4.5981
5.4641
6.3301
3.732
6.3301
3.732
7.2241
2.866
7.2241
8.1301
8.1301
2.866
4.5981
2
2
9.8622
10.7263
9.866
11.5942
10.734
11.5981
4.269
2.654
2.2554
5.2087
4.8101
2.2554
2.654
3.52
3.1215
3.3335
4.1306
5.1541
6.001
5.7741
7.2169
2.866
7.2169
8.6659
2.866
4.9081
5.135
4.2881
1.4631
1.4631
10.7239
9.3303
12.1299
10.7364
1.7125
-1.25
-0.2742
-2.75
0.25
1.75
-1.25
-1.75
-1.75
-2.75
-0.25
-3.25
-3.25
1.25
-0.25
0.25
1.75
1.25
2.75
-0.2847
1.25
1.7847
0.2292
1.2708
3.25
3.25
1.75
2.75
0.2225
-0.2808
1.2225
0.2158
1.7192
1.2158
-0.94
-1.1674
-1.8577
-1.8577
-1.1674
-2.6423
-3.3326
0.3326
-0.3577
-3.725
-3.725
-3.7869
-3.56
-2.7131
-0.9046
0.63
2.4046
1.5829
3.87
2.7131
3.56
3.7869
1.44
3.06
-0.9008
1.5346
-0.0962
2.3392
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0
Compound
Canonicalized
5
2011.06.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
737
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
0
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
00000371E07B31000000000000000000000000000000000000003C60C1020000000000815000001F00000000000D0CC1980C33C683000400A802277274008208012422000988012E6CD80C26BA84FD9B8639A8E4C61188E9C7BAC8908E80400100001200000080020000240000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(4-fluorophenoxy)-3-[[(3S)-1-methyl-3-piperidyl]methyl]-2-(o-tolyl)quinazolin-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methyl-3-piperidinyl]methyl]-4-quinazolinone
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(4-fluorophenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(4-fluoranylphenoxy)-2-(2-methylphenyl)-3-[[(3S)-1-methylpiperidin-3-yl]methyl]quinazolin-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
6-(4-fluorophenoxy)-3-[[(3S)-1-methyl-3-piperidyl]methyl]-2-(o-tolyl)quinazolin-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C28H28FN3O2/c1-19-6-3-4-8-24(19)27-30-26-14-13-23(34-22-11-9-21(29)10-12-22)16-25(26)28(33)32(27)18-20-7-5-15-31(2)17-20/h3-4,6,8-14,16,20H,5,7,15,17-18H2,1-2H3/t20-/m0/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
ATLUABUPBCVRHD-FQEVSTJZSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
5.3
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
457.216555
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C28H28FN3O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
457.539223
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C2=NC3=C(C=C(C=C3)OC4=CC=C(C=C4)F)C(=O)N2CC5CCCN(C5)C
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1=CC=CC=C1C2=NC3=C(C=C(C=C3)OC4=CC=C(C=C4)F)C(=O)N2C[C@H]5CCCN(C5)C
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
45.1
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
457.216555
34
1
1
0
0
0
0
0
1
1