70702462
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3.808
10.4212
10.6941
4.9836
6.4617
5.4836
2.4067
10.1105
11.6941
9.1643
9.1643
10.1105
8.2983
7.4323
8.2983
12.1941
12.1941
7.4323
6.5662
5.6527
5.4448
3.989
3.5823
3.4013
2.5878
2
9.8595
10.6479
12.3141
8.2983
8.2983
12.7311
11.6572
12.5041
12.7311
12.5041
11.6572
6.8953
6.0512
5.3159
4.8383
3.9467
2.3356
1.3834
-2.3548
2.3548
0.5996
-0.7368
-1.3949
-1.6028
-1.3368
-0.2051
0.5996
0.0996
1.0996
1.4043
-0.4004
0.0996
1.5996
-0.2664
1.4656
1.0996
-0.4004
0.0063
0.9845
-0.6323
0.2813
-1.4413
0.3858
-0.4232
-0.772
-0.5144
0.5996
-1.0204
2.2196
1.1556
-0.5764
-0.8034
0.0436
2.0026
1.7756
1.4096
1.1134
1.5909
0.8556
0.7829
0.9522
-0.3584
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
8
4
4
5
5
7
7
10
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25
6
20
6
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24
26
11
13
15
14
18
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26
0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
532
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
5
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
3
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371E07BA100000000000000000000000000000162C000003C400000000000005801F000001F00080000000C28C19E0C3EC093081000AA033577540082842435122018D8213874D80860F2C09591942108608600C8C9871C88C08EC0000200001000008000040000200000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[1-(2-fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2-isopropyl-isoindolin-1-one
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[1-(2-fluoranyl-3-pyridinyl)-5-methyl-4-triazolyl]-2-propan-2-yl-3H-isoindol-1-one
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[1-(2-fluoranylpyridin-3-yl)-5-methyltriazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[1-(2-fluoranylpyridin-3-yl)-5-methyl-1,2,3-triazol-4-yl]-2-propan-2-yl-3H-isoindol-1-one
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
5-[1-(2-fluoranyl-3-pyridyl)-5-methyl-triazol-4-yl]-2-isopropyl-isoindolin-1-one
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C19H18FN5O/c1-11(2)24-10-14-9-13(6-7-15(14)19(24)26)17-12(3)25(23-22-17)16-5-4-8-21-18(16)20/h4-9,11H,10H2,1-3H3/i20-1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
ZUWMBBZBDLJVHD-LRFGSCOBSA-N
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
350.152073
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C19H18FN5O
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
350.380058
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CC4=C(C=C3)C(=O)N(C4)C(C)C
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC1=C(N=NN1C2=C(N=CC=C2)[18F])C3=CC4=C(C=C3)C(=O)N(C4)C(C)C
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
63.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
350.152073
26
0
0
0
0
0
0
1
1
1