56972270 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 4 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 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 24 25 25 26 28 28 29 29 30 30 31 31 33 33 34 34 35 35 36 36 37 38 39 39 40 40 41 41 42 42 43 10 16 15 27 32 36 11 14 15 12 18 21 27 33 70 37 38 10 11 13 44 12 45 46 47 48 49 50 51 52 19 20 53 17 17 22 23 24 54 55 56 57 58 59 60 61 62 63 64 25 27 26 65 28 29 26 66 67 30 68 31 69 32 71 32 72 34 35 37 73 38 74 39 40 75 76 41 77 42 78 43 79 43 80 81 1 1 2 2 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 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 13 44 1 1 10 1 12 9 45 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 6.4633 10.4035 3.673 7.4035 5.819 8.6037 5.5208 5.9035 4.5969 6.9035 6.2279 2.9659 3.2904 4.5969 3.673 8.4035 3.2247 2 6.9035 4.7488 2.837 8.9035 3.9273 2.965 5.677 9.9035 8.4035 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 6.6663 6.6663 5.7895 3.5648 8.2958 8.9861 3.8236 3.3852 2.6259 1.8395 1.4011 2.1605 7.4404 6.5935 6.3665 2.267 4.0106 2.4716 10.2135 7.7835 5.3315 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 -1.9729 4.4484 1.0422 0.9843 -3.5806 -4.6966 1.0422 0.1183 1.4248 0.1183 1.7493 1.7493 0.1183 -1.1883 -0.8056 0.9843 2.7152 1.4904 1.8503 -2.2188 -1.4269 1.8503 -2.8592 -2.4606 -2.5908 1.8503 2.7164 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 1.3109 2.1877 2.1877 1.9097 0.3737 0.7723 2.5547 3.3141 2.8757 2.0893 1.33 0.8916 2.1603 2.3873 1.5403 -1.183 -3.4736 -2.8362 1.3134 2.7164 -3.9637 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 6 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 16 16 17 22 23 24 24 25 28 29 30 31 33 33 34 35 36 36 39 40 41 42 37 38 13 12 17 22 23 25 26 28 29 26 30 31 32 32 34 35 37 38 39 40 41 42 43 43 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 881 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 1 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 00000371F07FB8000000000000000000000000000000000000003C60C100000016000001D400001E00100000000D3CE19A063EC693C81400A8023577540082882035222008D8213E6CD80E2676C4F5DB873D68E6F611D8E98798DB628E20000200000800004000040000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-5-isopropyl-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-N-(4-pyridyl)-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-<I>N</I>-pyridin-4-yl-3,4-dihydro-2<I>H</I>-1,5-benzoxazocine-10-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-propan-2-yl-N-pyridin-4-yl-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R)-5-isopropyl-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-N-(4-pyridyl)-3,4-dihydro-2H-1,5-benzoxazocine-10-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H38N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-13-15-29(16-14-26)42-28-9-6-5-7-10-28)43-33-30(11-8-12-31(33)35(39)41)34(40)37-27-17-19-36-20-18-27/h5-20,24-25,32H,21-23H2,1-4H3,(H,36,37,40)/t25-,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZGFHVOJRVNEGHP-GOXGLGGOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 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)C(=O)NC3=CC=NC=C3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)C(=O)NC3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.28930571 43 2 2 0 0 0 0 0 1 -1