70029078 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 17 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 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 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 14 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 31 32 32 34 34 35 36 36 37 38 38 38 39 39 33 10 16 23 31 38 30 72 30 35 39 11 13 21 19 20 23 11 14 40 41 42 13 24 25 26 43 44 23 45 46 17 18 30 47 22 27 48 19 49 50 20 51 52 53 54 55 56 22 28 29 57 58 59 60 61 62 63 64 65 31 34 32 66 33 67 35 33 68 36 69 37 37 70 71 39 73 74 75 76 1 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 1 2 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 10 2 14 11 40 2 1 16 2 27 22 48 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 13.4747 9.0539 7.62 8.5278 2.62 2.62 8.9883 10.0288 6.12 8.62 9.0539 9.5183 10.2513 7.62 4.12 10.0288 4.62 4.62 5.62 5.62 10.8106 10.8106 7.12 8.7852 10.1985 8.8381 10.2513 11.7046 11.7046 3.12 9.5183 12.6107 12.6107 11.2069 9.7408 11.4294 10.6964 7.7588 7.9906 8.2901 8.4494 9.0539 10.5877 10.8226 7.7277 7.0374 3.81 9.4278 4.7277 4.0374 4.0374 4.7277 6.2026 5.5123 5.5123 6.2026 8.3635 8.3307 9.2069 9.744 10.6202 10.6529 9.2926 8.4164 8.3836 11.6974 11.6974 13.1464 11.6614 12.0219 10.8343 2 7.1868 7.4251 7.9166 7.3714 0.5431 0.4199 -2.2131 1.9752 -2.2131 -0.481 3.9927 -1.6045 -1.347 -0.481 -1.382 -3.2596 -2.5794 -0.481 -1.347 0.6425 -0.481 -2.2131 -0.481 -2.2131 -0.981 0.019 -1.347 -3.9398 -3.9927 -2.5266 1.6174 -1.5157 0.5536 -1.347 2.2976 -1.0018 0.0398 1.9122 3.2725 2.8871 3.5672 2.6778 3.6933 0.0439 -1.52 -2.002 -3.1003 -2.3386 0.1296 -0.269 -1.884 1.2435 0.1296 -0.269 -2.4251 -2.8237 -0.269 0.1296 -2.8237 -2.4251 -3.4853 -4.3615 -4.3943 -4.4144 -4.4472 -3.571 -2.1049 -2.0721 -2.9483 -2.1356 1.1736 -1.3139 1.4904 3.0698 4.1717 -2.2131 2.9172 2.1553 4.3089 3.7258 6 6 8 8 8 8 8 8 8 8 8 8 8 8 10 16 21 21 22 27 27 28 29 31 32 34 35 36 14 48 22 28 29 31 34 32 33 35 33 36 37 37 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 859 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000400000000000000000000000000000000003C6881000580000000914000001E02000800000F1EE1982632CE83000600880225D258008208002127000888010EEE880F2736C5B39B87782AE7E611DAE807F4D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3<I>S</I>,5<I>R</I>)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]piperidine-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-neopentyl-3,5-dihydro-2H-4,1-benzoxazepin-3-yl]acetyl]isonipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H37ClN2O6/c1-30(2,3)18-33-17-21(16-26(34)32-11-9-19(10-12-32)29(35)36)39-27(23-15-20(31)7-8-24(23)33)22-5-4-6-25-28(22)38-14-13-37-25/h4-8,15,19,21,27H,9-14,16-18H2,1-3H3,(H,35,36)/t21-,27-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RMWVSXBWHAVCKY-IDISGSTGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.2340146 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H37ClN2O6 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1CC(OC(C2=C1C=CC(=C2)Cl)C3=C4C(=CC=C3)OCCO4)CC(=O)N5CCC(CC5)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C[C@@H](O[C@H](C2=C1C=CC(=C2)Cl)C3=C4C(=CC=C3)OCCO4)CC(=O)N5CCC(CC5)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 88.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 556.2340146 39 2 2 0 0 0 0 0 1 -1