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2
6.5456
10.3916
7.7703
11.1121
12.7544
8.7186
12.5176
6.0973
9.9434
6.0973
9.5614
5.1734
10.9383
6.9633
7.2527
9.6845
6.8044
8.2186
8.6954
7.8293
11.5227
4.3801
6.9939
13.102
12.9282
3.4562
4.5106
7.701
6.0279
14.097
12.3438
2.6628
3.7172
7.4422
5.7691
2.7934
14.6813
14.5075
6.4762
15.6763
15.5025
16.0869
5.9763
10.3226
5.4867
5.8852
9.7032
10.1802
5.5065
4.7163
11.4967
10.7699
6.5648
7.3618
6.6538
8.8175
8.2186
8.6954
7.8293
8.3412
12.5436
13.2704
13.4408
13.3608
3.3752
5.0834
8.2998
5.5895
11.8313
11.9113
2.09
3.7982
7.8806
5.1702
14.4268
14.1452
6.3158
16.0386
15.7571
13.3713
16.7037
-3.6313
0.0941
0.1246
-1.1307
-3.1714
0.4759
-0.3237
-2.1592
-1.579
-1.5484
-2.579
-2.579
-1.1963
-1.4481
-3.079
0.8012
-0.5825
-0.8719
0.5424
-3.079
-2.579
-2.2596
-1.805
1.7671
-2.9707
-1.2474
-1.4224
-2.7965
2.4742
2.0259
-2.8704
-0.4359
-2.0311
-3.4052
3.4401
2.9918
-3.0226
-3.6818
-1.9585
3.699
-3.5815
-1.8582
-2.6697
-0.9709
-2.0389
-2.4713
-3.1616
-3.1825
-2.6174
-0.6734
-0.7774
-1.1786
-0.8514
-3.5539
-3.5539
0.9616
0.7028
1.1624
-3.699
-1.959
-0.8155
-3.2401
-3.5674
-1.5962
-0.8032
-0.8077
-3.0338
2.3138
1.5875
-0.087
-0.8801
-1.7938
-4.0199
3.8786
3.1523
-4.2472
-1.4554
4.2978
-4.0846
-1.2928
0.5381
-2.6074
6
5
6
8
8
8
8
8
8
8
8
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8
8
8
8
8
8
8
8
8
9
10
16
23
23
24
24
27
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31
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42
13
14
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27
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39
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43
0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
893
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.384
Cactvs
xemistry.com
2011.09.13
6
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.384
Cactvs
xemistry.com
2011.09.13
2
Count
Rotatable Bond
5
E_NROTBONDS
3.384
Cactvs
xemistry.com
2011.09.13
9
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.384
Cactvs
xemistry.com
2011.09.13
00000371F07F39000000000000000000000000000000000000003060C0000000000000015000001F00100800000D14E1980E300883C00600880221D21800820000200000088881080C880A363280B11987300864D60198A8079DC8E08E00000000000000000000000000000000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-benzyl-2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)acetamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-benzyl-2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-dioxo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
2-[(2R,6R,8E,12R)-12-[(4-fluorophenyl)methyl]-5,13-bis(oxidanylidene)-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)-N-(phenylmethyl)ethanamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-benzyl-2-[(2R,6R,8E,12R)-12-(4-fluorobenzyl)-5,13-diketo-2-phenyl-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H39FN2O5/c36-31-18-16-26(17-19-31)22-30-15-9-3-8-14-29(23-33(40)38(20-21-39)25-27-10-4-1-5-11-27)34(41)37-24-32(43-35(30)42)28-12-6-2-7-13-28/h1-8,10-13,16-19,29-30,32,39H,9,14-15,20-25H2,(H,37,41)/b8-3+/t29-,30-,32+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
XLVFAOACBLRJTI-VZXXXALTSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2011.09.13
4.7
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
586.284301
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H39FN2O5
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
586.692963
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
C1CC(C(=O)OC(CNC(=O)C(CC=C1)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=C(C=C4)F
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C\1C[C@@H](C(=O)O[C@@H](CNC(=O)[C@H](C/C=C1)CC(=O)N(CCO)CC2=CC=CC=C2)C3=CC=CC=C3)CC4=CC=C(C=C4)F
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
95.9
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
586.284301
43
3
3
0
1
1
0
0
1
6