70029862
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11.3547
6.9339
5.5
6.3104
3.5
6.4078
5
6.8682
4
7.9088
3.5
2.5
3.5
7.8366
2
2.5
6.5
8.1313
5.5
7.9088
5
6.9339
8.6906
8.6906
8.7922
7.5418
6.881
4
8.1313
9.5846
9.5846
7.3983
9.0869
10.4907
10.4907
7.6208
9.3094
8.5764
5.6388
5.8706
4.12
2.6077
1.9174
3.3923
4.0826
1.525
1.525
1.9174
2.6077
6.1701
8.6256
7.5118
5.6077
4.9174
7.3078
8.6095
7.0638
9.3847
8.9749
6.9494
7.3591
8.1343
6.2886
6.6983
9.5774
9.5774
9.5414
11.0264
2.88
9.9019
8.7143
5.0668
5.3051
5.7966
5.2514
0.7921
0.6689
-1.9641
-1.9149
1.5
2.2242
0.634
4.2416
-1.0981
-1.3556
-0.2321
-0.2321
-1.9641
-3.2861
-1.0981
-1.9641
-0.2321
-2.3305
-0.2321
0.8914
-1.0981
-1.133
-0.7321
0.2679
-3.5808
-4.2416
-2.9913
0.634
1.8664
-1.2667
0.8026
2.5465
2.1611
-0.7529
0.2887
3.5214
3.136
3.8162
2.9268
3.9423
-0.2321
0.3785
-0.02
-2.5747
-2.1762
-0.6996
-1.4966
-2.1762
-2.5747
0.2929
-2.7048
-2.3073
0.3785
-0.02
1.4925
-4.1732
-2.3988
-3.7635
-2.9883
-4.0589
-4.8341
-4.4244
-2.8086
-3.5838
-1.8867
1.4226
1.7394
-1.065
1.5
3.3188
4.4207
3.1661
2.4042
4.5579
3.9748
3
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0
Compound
Canonicalized
5
2012.11.26
1
Compound Complexity
7
E_COMPLEXITY
3.408
Cactvs
xemistry.com
2012.11.26
942
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.408
Cactvs
xemistry.com
2012.11.26
7
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.408
Cactvs
xemistry.com
2012.11.26
1
Count
Rotatable Bond
5
E_NROTBONDS
3.408
Cactvs
xemistry.com
2012.11.26
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.408
Cactvs
xemistry.com
2012.11.26
00000371F07B38000400000000000000000000000000000000003C6881000580000000914000001E02000800000E3EE1982632CE83000600880225D25802820800212700088801CEEE880F2736C5B3BF87782AE7E611DAE807DDD8F30E00004120000A40000000824000148000000000000000
IUPAC Name
Allowed
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid
IUPAC Name
CAS-like Style
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-piperidinecarboxylic acid
IUPAC Name
Preferred
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid
IUPAC Name
Systematic
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-2-carboxylic acid
IUPAC Name
Traditional
1
2.2.0
LexiChem
openeye.com
2012.11.26
1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]pipecolinic acid
InChI
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
InChI=1S/C30H35ClN2O7/c1-30(2,3)17-33-21-11-10-18(31)15-20(21)26(19-7-6-9-23-27(19)39-14-13-38-23)40-24(28(33)35)16-25(34)32-12-5-4-8-22(32)29(36)37/h6-7,9-11,15,22,24,26H,4-5,8,12-14,16-17H2,1-3H3,(H,36,37)/t22?,24-,26-/m0/s1
InChIKey
Standard
1
1.0.4
InChI
iupac.org
2012.11.26
NVZWLWDWJSADGJ-MMOCMJAISA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.11.26
4.4
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
570.213279
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
C30H35ClN2O7
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
571.0611
SMILES
Canonical
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCCC3C(=O)O)C4=C5C(=CC=C4)OCCO5
SMILES
Isomeric
1
1.9.0
OEChem
openeye.com
2012.11.26
CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCCC3C(=O)O)C4=C5C(=CC=C4)OCCO5
Topological
Polar Surface Area
7
E_TPSA
3.408
Cactvs
xemistry.com
2012.11.26
106
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
570.213279
40
3
2
1
0
0
0
0
1
2