70036560 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 83 84 85 86 87 88 89 90 91 92 17 8 8 8 8 8 8 8 8 8 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 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 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 19 20 20 20 22 23 23 23 24 24 25 25 26 26 27 27 29 31 31 32 33 34 34 35 36 36 36 37 37 38 38 38 39 39 40 40 41 41 41 42 42 42 43 44 45 45 45 46 46 46 48 48 48 49 49 49 28 19 20 15 33 21 29 38 30 32 42 33 47 48 47 14 16 21 30 37 69 14 15 17 18 50 51 52 53 22 25 55 56 57 58 59 60 21 23 54 22 24 61 26 30 62 63 29 31 27 64 28 65 28 66 32 34 67 35 36 35 68 70 71 72 73 39 40 74 75 76 43 77 44 78 43 44 45 81 82 83 79 80 46 84 85 47 86 87 49 88 89 90 91 92 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 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 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 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 1 19 2 21 23 54 1 1 20 2 22 24 61 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 83 84 85 86 87 88 89 90 91 92 15.3547 10.9339 12.222 10.003 13.82 9.5 14.265 10.9523 3.5 5 11.9088 8 11.8366 12.1313 11.5418 12.6906 12.7922 10.881 10.5 11.9088 10.9339 12.6906 9.5 12.1313 13.5846 13.5846 14.4907 14.4907 13.0869 9 11.3983 13.3094 11.9273 11.6208 12.5764 12.6075 7.5 14.7755 8 6.5 6.5 14.4875 7.5 6 6 5 4.5 3 2 12.6256 11.5118 10.9901 11.1675 10.1701 12.6095 13.3847 12.9749 11.0638 10.2885 10.6983 11.3078 8.9174 9.6077 13.5774 13.5774 15.0264 10.8058 11.1663 7.69 12.7143 12.153 13.0292 13.0619 14.9583 15.368 14.5928 8.62 6.19 7.81 5.38 15.092 14.6255 13.8831 6.5826 5.8923 4.4174 5.1077 3.5826 2.8923 2 1.38 2 1.2087 1.0855 -4.5581 -1.0818 1.8975 1.9166 3.8474 -5.7362 5.3807 6.2467 -0.939 1.0506 -2.8695 -1.9139 -3.825 -0.3155 -3.1642 -2.5747 0.1845 1.308 -0.7164 0.6845 0.1845 2.283 -0.8501 1.2192 -0.3363 0.7053 2.5777 1.0506 2.9631 3.5526 -5.5137 3.938 4.2328 -6.2467 1.9166 2.1923 2.7826 1.9166 3.6486 4.8223 3.6486 2.7826 4.5147 4.5147 5.3807 6.2467 6.2467 -2.2882 -1.8907 -3.5422 -4.3193 0.7095 -3.7566 -3.3469 -2.5717 -1.9822 -2.392 -3.1672 1.9091 -0.0275 -0.4261 -1.4701 1.8392 -0.6484 2.7804 4.3598 0.5136 4.8373 -6.6684 -6.7012 -5.825 1.5998 2.375 2.7847 2.7826 1.3796 4.1856 2.7826 4.6844 5.4268 4.9603 4.7267 5.1252 4.3026 3.9041 6.4588 6.8573 6.8667 6.2467 5.6267 8 8 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 16 16 19 20 22 24 24 25 26 27 29 31 32 34 37 37 39 40 41 41 22 25 23 61 26 29 31 27 28 28 32 34 35 35 39 40 43 44 43 44 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1110 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 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 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003060C0000580000000015000001E02100000000E1EE1982632CE83C00400880225D258028208002127000888014EEE880F2736C5B39F87302A67F611DAE807DDD8F38E08004120000A40001000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]amino]phenyl]propanoic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[2-[(3<I>R</I>,5<I>S</I>)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 3-[4-[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoylamino]phenyl]propanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[4-[[2-[(3R,5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propionic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C37H43ClN2O9/c1-7-47-33(43)18-13-24-11-15-26(16-12-24)39-32(42)20-31-36(44)40(21-37(3,4)22-48-23(2)41)29-17-14-25(38)19-28(29)34(49-31)27-9-8-10-30(45-5)35(27)46-6/h8-12,14-17,19,31,34H,7,13,18,20-22H2,1-6H3,(H,39,42)/t31-,34-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GCZMMDLXJPSERY-QIKUIUABSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.2657086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C37H43ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 695.2 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCC1=CC=C(C=C1)NC(=O)CC2C(=O)N(C3=C(C=C(C=C3)Cl)C(O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)COC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CCC1=CC=C(C=C1)NC(=O)C[C@@H]2C(=O)N(C3=C(C=C(C=C3)Cl)[C@H](O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)COC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 130 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 694.2657086 49 2 2 0 0 0 0 0 1 -1