68281290 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 8 7 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 28 29 29 30 30 31 32 32 33 33 35 36 37 37 38 38 39 39 40 40 41 42 42 43 43 44 12 18 17 20 69 34 37 31 13 15 17 14 22 23 24 31 68 35 38 36 41 12 13 16 45 14 46 47 48 49 50 20 21 51 52 53 54 19 19 24 25 55 56 57 58 59 26 60 61 62 63 64 27 28 65 29 30 28 66 67 32 70 33 71 35 34 72 34 73 36 74 39 40 41 75 42 76 43 77 78 44 79 44 80 81 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 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 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 11 12 13 16 45 1 1 12 1 14 11 46 2 1 15 6 20 21 51 3 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 10.4035 5.0327 3.673 7.4035 5.677 7.5335 7.8175 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 11.4035 8.4618 11.9035 11.9035 8.6037 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 8.9492 11.5935 11.5935 9.1792 13.2135 13.2135 14.0235 -0.8056 0.1183 3.4223 4.4484 -4.1985 1.0422 0.9843 -2.5908 -3.3347 -5.3144 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 4.4484 -3.7067 5.3144 3.5824 -4.6966 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 -3.3236 5.8514 3.0455 -4.9272 5.8514 3.0455 4.4484 8 8 8 8 5 6 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 11 12 15 18 18 19 24 25 26 26 27 29 30 32 33 35 37 37 38 39 40 42 43 35 38 36 41 16 14 21 19 24 25 27 28 29 30 28 32 33 34 34 36 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 2021.05.07 911 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F07FB8000000000000000000000000000000000000003C60C100000016000001D400001E00100800000D3CE19E063EC693C81600A8033577540082882437322008D801BF7CC80E767EC4F5BB9779E8E6F611D8E9C79CD8228E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-(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]pyrazine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-2-pyrazinecarboxamide 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-(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]pyrazine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyrazine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-(2-hydroxy-1-methyl-ethyl)-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyrazinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H37N5O5/c1-23-19-39(24(2)22-40)34(42)28-10-7-11-29(37-33(41)30-18-35-16-17-36-30)32(28)44-31(23)21-38(3)20-25-12-14-27(15-13-25)43-26-8-5-4-6-9-26/h4-18,23-24,31,40H,19-22H2,1-3H3,(H,37,41)/t23-,24?,31+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GERLECOIYRNVRK-CSIVRFMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.27946930 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H37N5O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=NC=CN=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=NC=CN=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 117 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 595.27946930 44 3 2 1 0 0 0 0 1 -1