70032245 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 17 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 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 5 5 6 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 14 15 15 15 16 16 17 17 17 17 18 18 18 19 19 20 20 20 22 22 22 24 24 25 26 26 26 27 27 27 28 28 28 30 30 31 31 32 32 33 34 34 36 36 37 38 38 40 40 40 41 41 41 42 42 42 35 18 22 21 23 29 71 29 33 40 37 41 39 42 13 16 21 19 23 24 13 14 29 43 44 45 15 46 47 16 48 49 50 51 19 26 27 28 20 23 52 53 54 21 55 56 25 30 57 25 31 32 58 59 60 61 62 63 64 65 66 33 36 34 67 35 68 37 35 69 38 70 39 39 72 73 74 75 76 77 78 79 80 81 1 1 1 2 2 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 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 1 1 1 12 13 14 29 43 3 1 18 2 20 23 52 1 1 22 2 30 25 57 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 12.6647 8.2439 6.81 7.6204 2.31 3.81 11.13 11.575 10.1089 5.31 9.2188 3.81 4.81 3.31 3.81 4.81 9.1466 7.81 9.4413 6.81 6.31 9.2188 8.2439 10.0006 10.0006 8.8518 10.1022 8.191 3.31 9.4413 10.8946 10.8946 10.3969 11.8007 11.8007 8.7083 10.6194 8.9308 9.8864 12.0855 11.7975 9.3758 3.19 5.3926 4.7023 2.835 2.835 3.2274 3.9177 4.7023 5.3926 7.4801 9.9355 8.8218 6.2274 6.9177 8.6178 8.2594 8.6691 9.4443 9.9195 10.6947 10.2849 8.3738 7.5986 8.0083 10.8874 10.8874 12.3364 8.1158 2 8.4763 12.2683 12.678 11.9028 12.402 11.9355 11.1931 9.7976 8.9214 8.9541 0.1772 0.0541 0.8851 -2.5297 1.7512 2.6172 0.8661 2.816 4.1763 0.0191 -1.9704 0.8851 0.8851 0.0191 -0.8469 -0.8469 -3.9009 -0.8469 -2.9453 -0.8469 0.0191 0.2766 -1.7479 -1.3469 -0.3469 -4.8565 -4.1956 -3.6061 1.7512 1.2515 -1.8816 0.1878 1.5463 -1.3677 -0.3261 1.9317 2.5212 2.9066 3.2014 1.1608 3.7909 4.8565 0.8851 1.0972 1.4957 0.4176 -0.3794 -1.059 -1.4575 -1.4575 -1.059 -0.3219 -3.3197 -2.9221 -1.059 -1.4575 0.8776 -4.6737 -5.4489 -5.0392 -4.7881 -4.3783 -3.6031 -3.0137 -3.4234 -4.1986 -2.5015 0.8077 -1.6798 1.7489 2.2881 3.3283 0.5684 1.3436 1.7533 3.6529 4.3953 3.9288 5.311 5.2782 4.402 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 12 18 22 24 24 25 30 30 31 32 33 34 36 37 38 29 20 57 25 31 32 33 36 34 35 37 35 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 960 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 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 00000371F07B3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F273EC5B39F87702A67E615DAE807DDF1FF0E20004128000A40004000825000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-(2,3,4-trimethoxyphenyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-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-1-(2,2-dimethylpropyl)-2-oxo-5-(2,3,4-trimethoxyphenyl)-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-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-1-(2,2-dimethylpropyl)-2-oxo-5-(2,3,4-trimethoxyphenyl)-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-1-(2,2-dimethylpropyl)-2-oxo-5-(2,3,4-trimethoxyphenyl)-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloranyl-1-(2,2-dimethylpropyl)-2-oxidanylidene-5-(2,3,4-trimethoxyphenyl)-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-2-keto-1-neopentyl-5-(2,3,4-trimethoxyphenyl)-5H-4,1-benzoxazepin-3-yl]acetyl]nipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H39ClN2O8/c1-31(2,3)17-34-22-11-9-19(32)14-21(22)26(20-10-12-23(39-4)28(41-6)27(20)40-5)42-24(29(34)36)15-25(35)33-13-7-8-18(16-33)30(37)38/h9-12,14,18,24,26H,7-8,13,15-17H2,1-6H3,(H,37,38)/t18?,24-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JUFCFQDXDKHHEV-FVKAUKPSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.2394939 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H39ClN2O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 603.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC(C3)C(=O)O)C4=C(C(=C(C=C4)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCC(C3)C(=O)O)C4=C(C(=C(C=C4)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 602.2394939 42 3 2 1 0 0 0 0 1 -1