71197478 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 16 8 8 8 8 8 8 8 8 7 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 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 9 -1 1 2 2 2 3 3 4 5 6 7 7 8 8 11 11 11 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 21 21 21 22 22 23 23 23 23 24 24 26 26 26 27 27 29 30 30 30 31 31 31 32 32 32 33 33 34 34 35 35 36 36 37 39 39 40 40 40 41 42 42 43 44 44 44 45 45 45 38 9 10 13 21 26 20 25 28 37 44 41 45 17 18 20 24 25 27 28 40 15 16 19 46 17 47 48 18 49 50 51 52 53 54 28 55 56 22 22 25 57 58 59 24 30 31 32 60 61 29 33 62 29 34 35 63 64 65 66 67 68 69 70 71 37 39 36 72 38 73 38 74 41 42 75 76 77 78 43 43 79 80 81 82 83 84 85 86 1 1 2 1 1 1 2 2 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 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 1 1 1 2 1 1 1 1 1 1 1 1 1 21 3 25 22 57 2 1 26 3 29 33 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 15.3547 3 10.9339 9.5 10.3104 5 13.82 14.265 2 3.5 8 11.9088 3.5 6 6.5 6.5 7.5 7.5 5 9 10.5 9.5 11.8366 12.1313 10.9339 11.9088 12.6906 4.5 12.6906 11.5418 12.7922 10.881 12.1313 13.5846 13.5846 14.4907 13.0869 14.4907 11.3983 3 13.3094 11.6208 12.5764 14.7755 14.4875 5.69 6.6077 5.9174 5.9174 6.6077 8.0826 7.3923 7.3923 8.0826 4.4174 5.1077 10.1701 8.9174 9.6077 12.6256 11.5118 11.3078 10.9494 11.3591 12.1343 12.6095 13.3847 12.9749 11.0638 10.2885 10.6983 13.5774 13.5774 15.0264 10.8058 2.4631 2.69 3.5369 11.1663 12.7143 14.9583 15.368 14.5928 15.092 14.6255 13.8831 0.71 2.284 0.5869 1.4179 -1.9969 2.284 1.3989 3.3487 2.284 3.15 0.5519 -1.4376 1.4179 0.5519 1.4179 -0.3141 1.4179 -0.3141 0.5519 0.5519 -0.3141 -0.3141 -3.3681 -2.4125 -1.2151 0.8094 -0.8141 1.4179 0.1859 -4.3237 -3.6628 -3.0734 1.7843 -1.3488 0.7206 -0.8349 2.0791 0.2067 2.4645 0.5519 3.054 3.4394 3.7342 1.6936 4.3237 0.015 2.0285 1.63 -0.5262 -0.9247 1.63 2.0285 -0.9247 -0.5262 0.3399 -0.0587 0.2109 -0.5262 -0.9247 -2.7869 -2.3893 1.4104 -4.1409 -4.9161 -4.5064 -4.2553 -3.8455 -3.0703 -2.4809 -2.8906 -3.6658 -1.9687 1.3405 -1.147 2.2817 0.8619 0.015 0.2419 3.8611 4.3386 1.1012 1.8764 2.2861 4.1857 4.9281 4.4616 5 5 8 8 8 8 8 8 8 8 8 8 8 8 21 26 27 27 29 33 33 34 35 36 37 39 41 42 22 62 29 34 35 37 39 36 38 38 41 42 43 43 -1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1060 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 0 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 00000371F07F3C004400000000000000000000000000000000003C6080000580000000014000001E02004000000F1EE1982632C6830004008802255250228208002127000888014EEE880F2736C5B39F87302A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3-[2-[4-[2-[methyl(sulfinato)amino]-2-oxo-ethyl]-1-piperidyl]-2-oxo-ethyl]-2-oxo-5H-4,1-benzoxazepine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3-[2-[4-[2-[methyl(sulfinato)amino]-2-oxoethyl]-1-piperidinyl]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3<I>R</I>,5<I>S</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3-[2-[4-[2-[methyl(sulfinato)amino]-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]-2-oxo-5<I>H</I>-4,1-benzoxazepine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3-[2-[4-[2-[methyl(sulfinato)amino]-2-oxoethyl]piperidin-1-yl]-2-oxoethyl]-2-oxo-5H-4,1-benzoxazepine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-3-[2-[4-[2-[methyl(sulfinato)amino]-2-oxidanylidene-ethyl]piperidin-1-yl]-2-oxidanylidene-ethyl]-2-oxidanylidene-5H-4,1-benzoxazepine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-3-[2-keto-2-[4-[2-keto-2-[methyl(sulfinato)amino]ethyl]piperidino]ethyl]-1-neopentyl-5H-4,1-benzoxazepine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H42ClN3O8S/c1-32(2,3)19-36-24-11-10-21(33)17-23(24)29(22-8-7-9-25(42-5)30(22)43-6)44-26(31(36)39)18-28(38)35-14-12-20(13-15-35)16-27(37)34(4)45(40)41/h7-11,17,20,26,29H,12-16,18-19H2,1-6H3,(H,40,41)/p-1/t26-,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RFPGYIXMEVUPIP-GGXMVOPNSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.2302891 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H41ClN3O8S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 663.2 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)N3CCC(CC3)CC(=O)N(C)S(=O)[O-])C4=C(C(=CC=C4)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)N3CCC(CC3)CC(=O)N(C)S(=O)[O-])C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 148 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 662.2302891 45 2 2 0 0 0 0 0 1 -1