71197475 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 17 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 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 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 20 20 21 21 23 23 23 24 24 25 27 27 27 28 28 28 29 29 29 30 30 31 31 32 32 33 33 34 36 36 37 38 38 39 40 40 40 41 41 41 42 42 42 35 17 23 18 22 26 40 26 34 41 37 42 14 15 18 21 22 24 12 13 16 43 14 44 45 15 46 47 48 49 50 51 26 52 53 19 22 54 19 55 56 21 27 28 29 57 58 25 30 59 25 31 32 60 61 62 63 64 65 66 67 68 34 36 33 69 35 70 35 71 37 38 72 39 39 73 74 75 76 77 78 79 80 81 82 83 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 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 1 17 2 22 19 54 2 1 23 2 25 30 59 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 14.3547 9.9339 8.5 9.3104 2.5 4 12.82 13.265 7 10.9088 5 5.5 5.5 6.5 6.5 4 9.5 8 8.5 10.8366 11.1313 9.9339 10.9088 11.6906 11.6906 3.5 10.5418 11.7922 9.881 11.1313 12.5846 12.5846 13.4907 12.0869 13.4907 10.3983 12.3094 10.6208 11.5764 2 13.7755 13.4875 4.69 5.6077 4.9174 4.9174 5.6077 7.0826 6.3923 6.3923 7.0826 3.4174 4.1077 9.1701 7.9174 8.6077 11.6256 10.5118 10.3078 9.9494 10.3591 11.1343 11.6095 12.3847 11.9749 10.0638 9.2886 9.6983 12.5774 12.5774 14.0264 9.8058 10.1663 11.7143 2.5369 1.69 1.4631 13.9583 14.368 13.5928 14.092 13.6255 12.8831 0.71 0.5869 1.4179 -1.9969 1.4179 2.284 1.3989 3.3487 0.5519 -1.4376 0.5519 1.4179 -0.3141 1.4179 -0.3141 0.5519 -0.3141 0.5519 -0.3141 -3.3681 -2.4125 -1.2151 0.8094 -0.8141 0.1859 1.4179 -4.3237 -3.6628 -3.0734 1.7843 -1.3488 0.7206 -0.8349 2.0791 0.2067 2.4645 3.054 3.4394 3.7342 2.284 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 3.8611 4.3386 2.594 2.8209 1.974 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 17 23 24 24 25 30 30 31 32 33 34 36 37 38 19 59 25 31 32 34 36 33 35 35 37 38 39 39 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 934 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 0 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 00000371F07F38000400000000000000000000000000000000003C6080000580000000014000001E02000000000F1EE1982632CE83000400880225D258028208002127000888014EEE880F2736C5B39F87302A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-4-piperidinyl]acetic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3<I>R</I>,5<I>S</I>)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidin-4-yl]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3R,5S)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidin-4-yl]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]acetic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C32H41ClN2O7/c1-32(2,3)19-35-24-11-10-21(33)17-23(24)29(22-8-7-9-25(39-4)30(22)41-6)42-26(31(35)38)18-27(36)34-14-12-20(13-15-34)16-28(37)40-5/h7-11,17,20,26,29H,12-16,18-19H2,1-6H3/t26-,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZFMXGXNWGNUNTB-GGXMVOPNSA-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 2021.05.07 600.2602293 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C32H41ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 601.1 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)N3CCC(CC3)CC(=O)OC)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)OC)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 600.2602293 42 2 2 0 0 0 0 0 1 -1