70253599 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 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 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 4 4 5 6 6 7 8 8 9 9 10 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 19 20 20 20 21 21 22 22 22 25 25 25 26 26 27 28 28 29 29 29 30 30 30 32 32 33 33 34 34 35 35 37 38 38 39 40 40 41 42 43 43 43 44 44 44 45 45 45 36 20 25 23 28 41 24 31 75 31 37 44 39 45 41 16 17 23 21 24 26 14 15 18 46 16 47 48 17 49 50 51 52 53 54 31 55 56 21 28 29 30 22 24 57 58 59 23 60 61 27 32 62 27 33 34 63 64 65 66 67 68 69 70 37 38 35 71 36 72 36 73 39 40 74 42 42 76 43 77 78 79 80 81 82 83 84 85 86 1 1 1 2 1 1 2 1 1 2 1 1 1 1 2 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 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 20 2 22 24 57 3 1 25 2 27 32 62 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 14.1647 9.7439 8.31 11.032 8.813 2.31 3.81 12.63 13.075 9.7623 6.81 10.7188 4.81 5.31 5.31 6.31 6.31 3.81 10.6466 9.31 10.9413 8.31 7.81 9.7439 10.7188 11.5006 11.5006 10.3518 11.6022 9.691 3.31 10.9413 12.3946 12.3946 13.3007 13.3007 11.8969 10.2083 12.1194 10.4308 10.7373 11.3864 11.4175 13.5855 13.2975 4.5 5.4177 4.7274 4.7274 5.4177 6.8926 6.2023 6.2023 6.8926 3.2274 3.9177 8.9801 11.4356 10.3218 7.7274 8.4177 10.1178 9.8001 9.9775 11.4195 12.1947 11.7849 9.8738 9.0986 9.5083 12.3874 12.3874 13.8364 9.6158 2 9.9763 11.5243 10.963 11.8392 11.8719 13.7683 14.178 13.4028 13.902 13.4355 12.6931 1.9209 1.7977 2.6288 -3.8459 -0.3696 2.6288 3.4948 2.6097 4.5596 -5.024 1.7628 -0.2268 1.7628 2.6288 0.8967 2.6288 0.8967 1.7628 -2.1573 0.8967 -1.2017 0.8967 1.7628 -0.0042 2.0202 0.3967 1.3967 -3.1128 -2.452 -1.8625 2.6288 2.9951 -0.1379 1.9314 0.3759 1.4175 3.2899 3.6753 4.2648 4.6502 -4.8015 4.945 -5.5345 2.9045 5.5345 2.2997 3.2394 2.8408 0.6847 0.2861 2.8408 3.2394 0.2861 0.6847 1.5507 1.1522 1.4217 -1.576 -1.1785 0.6847 0.2861 2.6213 -2.83 -3.6071 -3.0444 -2.6347 -1.8595 -1.2701 -1.6798 -2.455 -0.7579 2.5513 0.0638 3.4926 3.1657 5.072 5.5494 -5.9562 -5.989 -5.1128 2.312 3.0872 3.4969 5.3966 6.139 5.6725 3 5 8 8 8 8 8 8 8 8 8 8 8 8 20 25 26 26 27 32 32 33 34 35 37 38 39 40 22 62 27 33 34 37 38 35 36 36 39 40 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1050 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F2736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(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]piperidin-4-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(5S)-1-(3-acetyloxy-2,2-dimethyl-propyl)-7-chloranyl-5-(2,3-dimethoxyphenyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(5S)-1-(3-acetoxy-2,2-dimethyl-propyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27?,30-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMLUGNQVANVZHY-DINWUYGQSA-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 2021.05.07 644.2500586 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H41ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 645.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(=O)OCC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@H](OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 644.2500586 45 2 1 1 0 0 0 0 1 -1