44495161
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5.5208
2.2904
2.5176
5.0327
3.673
7.4035
5.677
8.6037
5.5208
5.9035
4.5969
6.9035
2.9659
6.2279
3.2904
4.5969
3.673
3.2247
8.4035
2
6.9035
4.7488
2.837
8.9035
3.9273
2.965
9.9035
8.4035
10.4035
8.9035
9.9035
5.819
10.4035
6.7472
11.4035
9.9035
7.5335
6.8892
11.9035
10.4035
11.4035
8.4618
7.8175
5.3998
6.2479
4.9743
4.2195
6.7958
7.4861
2.8055
6.6663
6.6663
5.7895
3.7867
3.5804
8.2958
8.9861
1.8395
1.4011
2.1605
7.4404
6.5935
6.3665
2.267
4.0106
2.4716
6.1645
2.6781
10.2135
7.7835
11.0235
8.5935
11.7135
9.2835
7.4455
6.4018
12.5235
10.0935
11.7135
8.9492
7.9055
-1.2386
-0.3147
2.9893
-4.6315
0.6092
0.5513
-3.0238
-5.1296
0.6092
-0.3147
0.9918
-0.3147
1.3163
1.3163
-0.3147
-1.6213
-1.2386
2.2822
0.5513
1.0574
1.4173
-2.6518
-1.8599
1.4173
-3.2922
-2.8936
1.4173
2.2834
2.2834
3.1494
3.1494
-4.0136
4.0154
-4.3856
4.0154
4.8814
-3.7677
-5.3755
4.8814
5.7474
5.7474
-4.1397
-5.7474
1.2172
-0.8302
1.4837
1.4837
-0.9253
-0.5268
0.7174
0.8779
1.7547
1.7547
2.0202
2.7901
-0.0593
0.3392
1.6563
0.897
0.4586
1.7273
1.9543
1.1073
-1.616
-3.9066
-3.2692
-2.6407
3.5882
0.8804
2.2834
2.2834
3.6863
3.4785
4.8814
-3.154
-5.7586
4.8814
6.2844
6.2844
-3.7566
-6.3612
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0
Compound
Canonicalized
5
2010.01.29
1
Compound Complexity
7
E_COMPLEXITY
3.384
Cactvs
xemistry.com
2011.09.13
883
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
00000371F07FB8000000000000000000000000000000000000003C60C100000016000001D400001E00100800000D3CE19A063EC693C81600A8023577540082882035222008D8213D6CD80E3676C4B59B877968E6F611D8E9879CC8E08EC0000040000810008000008000102000000000000000
IUPAC Name
Allowed
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2R,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
IUPAC Name
CAS-like Style
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide
IUPAC Name
Preferred
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
IUPAC Name
Systematic
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2R,3R)-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
IUPAC Name
Traditional
1
2.0.2
LexiChem
openeye.com
2011.09.13
N-[(2R,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenylbenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide
InChI
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
InChI=1S/C35H38N4O4/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)29-16-18-36-19-17-29)33(30)43-32(24)22-38(3)21-26-12-14-28(15-13-26)27-8-5-4-6-9-27/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25+,32+/m1/s1
InChIKey
Standard
1
1.0.3
InChI
nist.gov
2011.09.13
NLDQNXPJJNOIIK-NPPPIGHJSA-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
578.289306
Molecular Formula
1
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
C35H38N4O4
Molecular Weight
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
578.70062
SMILES
Canonical
1
1.7.4
OEChem
openeye.com
2011.09.13
CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)C(C)CO
SMILES
Isomeric
1
1.7.4
OEChem
openeye.com
2011.09.13
C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)C5=CC=CC=C5)[C@@H](C)CO
Topological
Polar Surface Area
7
E_TPSA
3.384
Cactvs
xemistry.com
2011.09.13
95
Weight
MonoIsotopic
7
2.1
PubChem
ncbi.nlm.nih.gov
2011.09.13
578.289306
43
3
3
0
0
0
0
0
1
2