4672366
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9.734
7.9323
5.6778
10.6679
3.5863
5.1608
9.234
3.4708
2.4904
2
2.6773
4.2064
4.4578
4.4689
5.8965
6.851
8.6105
7.62
7.0827
8.833
8.8001
8.0804
10.234
10.8574
10.6349
9.3634
11.848
11.3875
8.9295
10.3606
12.617
12.3852
9.4929
10.9239
10.4901
4.052
2.6754
1.9212
1.4944
1.5903
2.1798
2.9933
4.4914
3.7136
5.0696
4.6634
5.2965
3.849
4.4758
5.0889
7.489
6.6299
8.3562
8.2967
8.2254
11.9789
11.2425
10.6296
13.2087
12.838
9.2239
11.5422
10.8393
-1.7161
3.1774
0.5867
1.3755
-2.4386
-1.0664
0.4745
-1.4453
-1.2483
-2.1198
-2.8555
-0.768
-2.929
-3.9289
-0.3891
-0.6875
-0.3073
0.015
-1.7031
-1.2822
1.3755
-2.0024
0.4745
-0.3073
-1.2822
2.2017
0.015
-2.0024
3.1027
2.127
-0.6876
-1.7031
3.9289
2.9532
3.8542
-1.6611
-0.6565
-1.0024
-1.761
-2.5851
-3.2254
-3.3889
-0.2174
-0.3917
-3.0299
-2.3441
-1.6714
-3.9358
-4.5489
-3.922
0.621
-2.1265
1.8084
1.0136
-2.6052
0.621
-2.6053
1.5684
-0.5026
-2.1266
4.4875
2.9069
4.3665
3
8
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0
Compound
Canonicalized
5
2011.04.04
1
Compound Complexity
7
E_COMPLEXITY
3.396
Cactvs
xemistry.com
2012.02.08
754
Count
Hydrogen Bond Acceptor
5
E_NHACCEPTORS
3.396
Cactvs
xemistry.com
2012.02.08
5
Count
Hydrogen Bond Donor
5
E_NHDONORS
3.396
Cactvs
xemistry.com
2012.02.08
1
Count
Rotatable Bond
5
E_NROTBONDS
3.396
Cactvs
xemistry.com
2012.02.08
6
Fingerprint
SubStructure Keys
16
extended 2
E_SCREEN
3.396
Cactvs
xemistry.com
2012.02.08
00000371E07B31004000000000000000000000000001600000003060C0000580000000015000001F04100000000C28C1D80C32C183C00008880225525000820000250A1008889D0864C8086032E09591942108609600E8C9871C88008E10000040000401002000008000080200000000000000
IUPAC Name
Allowed
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxo-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
CAS-like Style
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(1-ethyl-2-pyrrolidinyl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxo-3-benzo[b][1,4]benzothiazepinecarboxamide
IUPAC Name
Preferred
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Systematic
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[(2-fluorophenyl)methyl]-6-oxidanylidene-benzo[b][1,4]benzothiazepine-3-carboxamide
IUPAC Name
Traditional
1
2.1.0
LexiChem
openeye.com
2012.02.08
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-(2-fluorobenzyl)-6-keto-benzo[b][1,4]benzothiazepine-3-carboxamide
InChI
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
InChI=1S/C28H28FN3O2S/c1-2-31-15-7-9-21(31)17-30-27(33)19-13-14-26-24(16-19)32(18-20-8-3-5-11-23(20)29)28(34)22-10-4-6-12-25(22)35-26/h3-6,8,10-14,16,21H,2,7,9,15,17-18H2,1H3,(H,30,33)
InChIKey
Standard
1
1.0.4
InChI
nist.gov
2012.02.08
OZNNBFWRHMWTFO-UHFFFAOYSA-N
Log P
XLogP3-AA
7
3.0
sioc-ccbg.ac.cn
2012.02.08
4.9
Mass
Exact
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
489.188626
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
C28H28FN3O2S
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
489.604223
SMILES
Canonical
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F
SMILES
Isomeric
1
1.7.6
OEChem
openeye.com
2012.02.08
CCN1CCCC1CNC(=O)C2=CC3=C(C=C2)SC4=CC=CC=C4C(=O)N3CC5=CC=CC=C5F
Topological
Polar Surface Area
7
E_TPSA
3.396
Cactvs
xemistry.com
2012.02.08
78
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.02.08
489.188626
35
1
0
1
0
0
0
0
1
2