71022017 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 17 8 8 8 8 8 8 8 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 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 6 7 7 8 9 9 9 10 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 24 26 27 27 29 30 30 31 32 32 32 33 33 33 34 34 34 35 35 35 25 13 14 15 53 19 26 33 28 32 29 34 28 11 12 19 11 15 17 18 36 37 16 22 16 21 38 19 20 39 40 41 23 42 43 44 45 46 47 28 48 49 26 27 24 50 25 51 25 52 29 30 54 31 31 55 56 35 57 58 59 60 61 62 63 64 65 66 67 1 1 1 1 1 2 1 1 1 1 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 1 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 2 16 21 38 3 1 14 2 19 20 39 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 10.8547 6.4339 7.722 5.503 9.32 3.5 9.765 5 7.4088 7.3366 7.6313 8.1906 7.4088 6 7.0418 8.1906 8.2922 6.381 6.4339 5 7.6313 9.0846 9.0846 9.9906 9.9906 8.5869 6.8983 4.5 8.8094 7.1208 8.0764 3 10.2755 9.9875 2 8.1256 7.0118 6.9704 5.6701 6.4901 6.6675 8.1095 8.8847 8.4749 6.5638 5.7886 6.1983 4.4174 5.1077 9.0774 9.0774 10.5264 7.5393 6.3058 6.6663 8.2143 3.5826 2.8923 10.4583 10.868 10.0928 10.592 10.1255 9.3831 2 1.38 2 1.3728 1.2496 -4.394 -0.9177 2.0616 1.2147 4.0115 2.0807 -0.7748 -2.7054 -1.7498 -0.1514 1.4721 0.3486 -3.6609 0.8486 -3.0001 -2.4106 -0.5523 0.3486 2.4471 -0.686 1.3833 -0.1722 0.8695 2.7418 3.1272 1.2147 3.7167 4.1022 4.3969 2.0807 2.3564 4.9864 2.0807 -2.1241 -1.7266 1.9105 0.8736 -3.3781 -4.1552 -3.5925 -3.1828 -2.4076 -1.8181 -2.2278 -3.003 0.1366 -0.2619 -1.306 2.0033 -0.4842 -4.9864 2.9445 4.5239 5.0014 2.2928 2.6913 1.7639 2.5391 2.9489 4.8485 5.5909 5.1244 2.7007 2.0807 1.4607 8 8 3 5 8 8 8 8 8 8 8 8 8 8 12 12 13 14 16 21 21 22 23 24 26 27 29 30 16 22 21 20 23 26 27 24 25 25 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 720 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 1 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 00000371F07A3800040000000000000000000000000000000000306000000580000000014000001E02000800000E1EE1982632CE83000600880225D258028208002127000888014EEE880F3736C5B39F87702A67E611DAE807F7D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3<I>R</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 2-[(3R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(3R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H32ClNO7/c1-6-34-22(30)13-21-25(31)28(14-26(2,3)15-29)19-11-10-16(27)12-18(19)23(35-21)17-8-7-9-20(32-4)24(17)33-5/h7-12,21,23,29H,6,13-15H2,1-5H3/t21-,23?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PIJXFZQYVJVONV-FKHAVUOCSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.1867301 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H32ClNO7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 506.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)CC1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C[C@@H]1C(=O)N(C2=C(C=C(C=C2)Cl)C(O1)C3=C(C(=CC=C3)OC)OC)CC(C)(C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 505.1867301 35 2 1 1 0 0 0 0 1 -1