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1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 10 11 12 15 45 1 1 11 1 10 13 46 1 1 14 6 19 20 51 1 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 82 5.5208 2.2904 2.5176 10.4035 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 2 8.4035 6.9035 4.7488 2.837 8.9035 3.9273 2.965 9.9035 8.4035 5.819 10.4035 8.9035 9.9035 6.7472 6.8892 7.5335 11.4035 7.8175 8.4618 11.9035 11.9035 12.9035 12.9035 13.4035 5.3998 6.2479 4.9743 4.2195 6.7958 7.4861 2.8055 6.6663 6.6663 5.7895 3.7867 3.5804 1.8395 1.4011 2.1605 8.2958 8.9861 7.4404 6.5935 6.3665 2.267 4.0106 2.4716 6.1645 2.6781 10.2135 7.7835 11.0235 8.5935 6.4018 7.4455 7.9055 8.9492 11.5935 11.5935 13.2135 13.2135 14.0235 -0.8056 0.1183 3.4223 4.4484 -4.1985 1.0422 0.9843 -2.5908 -4.6966 1.0422 0.1183 1.4248 0.1183 1.7493 1.7493 0.1183 -1.1883 -0.8056 2.7152 1.4904 0.9843 1.8503 -2.2188 -1.4269 1.8503 -2.8592 -2.4606 1.8503 2.7164 -3.5806 2.7164 3.5824 3.5824 -3.9526 -4.9425 -3.3347 4.4484 -5.3144 -3.7067 5.3144 3.5824 5.3144 3.5824 4.4484 1.6502 -0.3972 1.9167 1.9167 -0.4923 -0.0938 1.1504 1.3109 2.1877 2.1877 2.4532 3.2231 2.0893 1.33 0.8916 0.3737 0.7723 2.1603 2.3873 1.5403 -1.183 -3.4736 -2.8362 -2.2077 4.0212 1.3134 2.7164 2.7164 4.1193 -5.3256 -2.721 -5.9282 -3.3236 5.8514 3.0455 5.8514 3.0455 4.4484 8 8 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 11 14 17 17 18 23 24 25 25 26 28 29 31 32 34 34 35 36 37 37 40 41 42 43 38 39 15 13 20 18 23 24 26 27 28 29 27 31 32 33 33 35 36 38 39 40 41 42 43 44 44 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 902 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000000000000003C60C100000016000001D400001E00100800000D3CE19A063EC693C81600A8023577540082882035222008D8213F6CD80E3676C4B59B877968E6F611D8E9879CD8228E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)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>S</I>,3<I>R</I>)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)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-[(2S,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2R)-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-[(2S,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)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/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-11-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13-26)43-28-8-5-4-6-9-28/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 ACSVFUACEODJDN-NCLPYWGKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.28422033 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H38N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.7 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)OC5=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)OC5=CC=CC=C5)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 594.28422033 44 3 3 0 0 0 0 0 1 -1