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255
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11.065
8.7615
10.065
3.7616
4.7693
4.7539
6.4084
9.4486
8.633
5.5487
4.269
2.5369
8.065
7.2415
7.7481
6.2549
6.8671
6.8671
7.7331
6.001
7.7331
6.8831
6.001
5.9851
7.0763
5.083
8.4701
5.091
6.001
7.6562
5.135
6.2108
8.565
5.135
4.269
4.269
3.403
9.565
8.065
3.403
8.7481
7.2548
10.065
8.565
9.565
7.7615
3.403
7.2682
5.7616
6.2682
3.403
4.7616
7.4064
8.2998
5.4641
7.9451
8.3437
7.4469
5.4854
4.473
4.8695
4.5577
6.311
5.4641
5.691
5.672
4.269
2.866
9.875
7.445
8.7529
9.3681
8.7433
8.255
2
2.7924
3.1909
7.5823
5.9624
4.023
3.403
2.783
4.6857
-5.3869
6.4177
-5.4255
-6.4177
-4.4178
3.5949
1.8396
-1.6379
-3.4505
4.3788
3.3788
2.9536
-2.8005
-3.6626
-4.5402
1.8788
-0.1213
1.3788
1.3788
0.3787
-1.1628
0.3787
-1.6905
2.8506
-1.1697
2.0458
-0.1281
2.3788
-1.8517
1.8788
-2.7011
3.8196
2.8788
1.3788
3.3788
1.8788
3.8196
4.6857
2.8788
-3.6549
-4.5325
4.6857
5.5517
5.5517
-5.3946
4.8788
-6.2645
-5.41
-6.2722
5.8788
-5.4178
-0.4271
1.1273
1.0688
-0.2039
0.4864
-0.9048
-2.0575
-1.0589
-1.7518
0.1881
2.9157
2.6888
1.8418
3.1888
0.7587
1.5688
3.2827
4.6857
-4.2749
-3.6501
-3.0349
6.0886
3.0688
4.9864
4.2961
-6.799
-6.8115
5.8788
6.4988
5.8788
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.402
Cactvs
xemistry.com
2012.05.21
1500
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.402
Cactvs
xemistry.com
2012.05.21
12
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.402
Cactvs
xemistry.com
2012.05.21
1
Count
Rotatable Bond
5
E_NROTBONDS
3.402
Cactvs
xemistry.com
2012.05.21
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.402
Cactvs
xemistry.com
2012.05.21
00000371E07FB9C0060000000000000000000000000162C000003C60C102000000005881D000001F02080800000F0EA19E3E33F693081600A80327727400828C292127201F98213EEE988D26F2C7B39BC6782BECC433CBF8279DC8F08FA000010002004000C000060004208000000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-(3-chloro-4-fluoro-phenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridyl]-methyl-amino]-6-(3-ethoxy-4-hydroxy-phenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-(3-chloro-4-fluorophenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-(3-chloro-4-fluorophenyl)-2-[[3-chloro-6-(trifluoromethyl)pyridin-2-yl]-methylamino]-6-(3-ethoxy-4-hydroxyphenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-(3-chloranyl-4-fluoranyl-phenyl)-2-[[3-chloranyl-6-(trifluoromethyl)pyridin-2-yl]-methyl-amino]-6-(3-ethoxy-4-oxidanyl-phenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.05.21
8-(3-chloro-4-fluoro-phenyl)-2-[[3-chloro-6-(trifluoromethyl)-2-pyridyl]-methyl-amino]-6-(3-ethoxy-4-hydroxy-phenyl)-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindol[5,6-e]isoindole-1,3,7,9-diquinone
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
InChI=1S/C36H30Cl2F4N4O6/c1-4-52-26-13-16(5-11-25(26)47)29-18-7-8-19-28(33(50)46(31(19)48)44(3)30-22(37)9-12-27(43-30)36(40,41)42)20(18)15-21-32(49)45(34(51)35(21,29)2)17-6-10-24(39)23(38)14-17/h5-7,9-14,19-21,28-29,47H,4,8,15H2,1-3H3
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.05.21
KZBRLBDGQXIHDE-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.05.21
6
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
760.147853
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
C36H30Cl2F4N4O6
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
761.546213
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=CC(=C1)C2C3=CCC4C(C3CC5C2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl)O
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.05.21
CCOC1=C(C=CC(=C1)C2C3=CCC4C(C3CC5C2(C(=O)N(C5=O)C6=CC(=C(C=C6)F)Cl)C)C(=O)N(C4=O)N(C)C7=C(C=CC(=N7)C(F)(F)F)Cl)O
Topological
Polar Surface Area
7
E_TPSA
3.402
Cactvs
xemistry.com
2012.05.21
120
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
760.147853
52
6
0
6
0
0
0
0
1
24