44495161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 23 23 24 24 25 25 26 27 27 28 28 29 29 30 30 31 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 42 43 10 16 15 18 68 32 11 13 15 12 19 21 22 32 67 42 43 10 11 14 44 12 45 46 47 48 49 18 20 50 51 52 53 17 17 22 23 54 55 24 56 57 58 59 60 61 62 63 25 26 64 27 28 26 65 66 29 69 30 70 31 71 31 72 33 34 35 36 37 38 39 73 40 74 42 75 43 76 41 77 41 78 79 80 81 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 9 10 11 14 44 1 1 10 1 12 9 45 2 1 13 5 20 18 50 2 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 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 8.4035 9.9035 8.9035 10.4035 9.9035 5.819 10.4035 6.7472 9.9035 11.4035 6.8892 7.5335 10.4035 11.9035 11.4035 7.8175 8.4618 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 7.7835 10.2135 8.5935 11.0235 9.2835 11.7135 6.4018 7.4455 10.0935 12.5235 11.7135 7.9055 8.9492 -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 2.2834 1.4173 3.1494 2.2834 3.1494 -4.0136 4.0154 -4.3856 4.8814 4.0154 -5.3755 -3.7677 5.7474 4.8814 5.7474 -5.7474 -4.1397 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 2.2834 0.8804 3.6863 2.2834 4.8814 3.4785 -5.7586 -3.154 6.2844 4.8814 6.2844 -6.3612 -3.7566 8 8 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 16 16 17 22 23 24 24 25 27 28 29 30 33 33 34 34 35 36 37 38 39 40 42 43 14 12 20 17 22 23 25 26 27 28 26 29 30 31 31 35 36 37 38 39 40 42 43 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 883 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000000000000003C60C100000016000001D400001E00100800000D3CE19A063EC693C81600A8023577540082882035222008D8213D6CD80E3676C4B59B877968E6F611D8E9879CC8E08EC0000040000810008000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>R</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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 1.0.6 InChI iupac.org 2021.05.07 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 1.0.6 InChI iupac.org 2021.05.07 NLDQNXPJJNOIIK-NPPPIGHJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.28930571 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H38N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 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 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.28930571 43 3 3 0 0 0 0 0 1 -1