46916716
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255
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5.2277
7.0056
7.8879
6.0879
7.8879
4.3559
6.994
3.4918
4.352
5.2238
8.754
2.6238
3.4841
8.754
6.0879
2.62
9.62
6.994
9.62
8.7379
10.53
9.6359
10.538
7.8927
4.8916
7.3986
6.6004
3.8922
3.0951
4.5618
4.963
2.414
2.0129
3.0837
3.8808
8.3554
9.1525
5.4771
5.8789
2
2.3079
9.832
10.2306
8.1974
11.0633
9.6336
11.0761
1.7568
-2.3019
-0.7673
0.2535
0.2327
0.2602
0.7673
0.7635
-0.7398
0.7568
0.7327
0.2668
-1.2365
-1.2673
-0.7881
-0.7332
-0.7673
-1.302
0.2327
1.7742
0.7395
2.3019
1.7811
0.8526
-0.0519
1.2371
1.2464
1.2369
1.24
-1.3233
-0.6345
0.8503
0.1615
-1.7099
-1.713
-1.7423
-1.7423
-0.6821
-1.3718
-0.7308
-1.2689
-1.3499
-0.6597
2.0779
0.4233
2.9219
2.089
3
8
8
8
8
8
8
5
11
11
19
20
21
22
7
19
20
21
22
23
23
0
Compound
Canonicalized
5
2010.09.21
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
472
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
2
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
1
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371E07B30000000000000000000000000000000000000003C7881000000000000B10000001E00000000000D28C198043000830000008802215210008200002000000888018804880860328091319420086086008888071888808E80000000001000000000000000200000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(4,4-dideuteriocyclohexyl)-oxomethyl]-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4,4-dideuteriocyclohexyl)carbonyl-3,6,7,11b-tetrahydro-1H-pyrazino[2,1-a]isoquinolin-4-one
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-(4,4-dideuteriocyclohexanecarbonyl)-3,6,7,11b-tetrahydro-1H-pyrazin[2,1-a]isoquinolin-4-one
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C19H24N2O2/c22-18-13-20(19(23)15-7-2-1-3-8-15)12-17-16-9-5-4-6-14(16)10-11-21(17)18/h4-6,9,15,17H,1-3,7-8,10-13H2/i1D2
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
FSVJFNAIGNNGKK-DICFDUPASA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
2.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.196332
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C19H24N2O2
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.418384
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
[2H]C1(CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2)[2H]
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
40.6
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
314.196332
23
1
0
1
0
0
0
2
1
2