70030054 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 87 88 89 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 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 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 22 22 23 23 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 46 46 46 36 20 25 21 28 41 24 31 43 31 37 45 39 46 41 16 17 21 22 24 26 14 15 18 47 16 48 49 17 50 51 52 53 54 55 31 56 57 22 28 29 30 23 24 58 23 59 60 61 62 27 32 63 27 33 34 64 65 66 67 68 69 70 71 37 38 35 72 36 73 36 74 39 40 75 42 42 76 44 77 78 79 80 81 82 83 84 85 86 87 88 89 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 1 1 1 20 2 24 23 58 2 1 25 2 27 32 63 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 87 88 89 14.3547 9.9339 8.5 11.222 9.003 2.5 4 12.82 13.265 9.9523 7 10.9088 5 5.5 5.5 6.5 6.5 4 10.8366 9.5 8 11.1313 8.5 9.9339 10.9088 11.6906 11.6906 10.5418 11.7922 9.881 3.5 11.1313 12.5846 12.5846 13.4907 13.4907 12.0869 10.3983 12.3094 10.6208 10.9273 11.5764 2 11.6075 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 11.6256 10.5118 7.9174 8.6077 10.3078 9.9901 10.1675 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 11.153 12.0292 12.0619 13.9583 14.368 13.5928 14.092 13.6255 12.8831 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 1.7628 -1.2017 0.8967 -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 3.4948 -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 5.072 5.5494 3.8048 4.0317 3.1848 -5.9562 -5.989 -5.1128 2.312 3.0872 3.4969 5.3966 6.139 5.6725 5 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 23 63 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 1070 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 13 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000000000F1EE1982632CE83000400880225D258028208002127000888014EEE880F2736C5B39F87302A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3R,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]acetate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,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 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>)-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]acetate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3R,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]acetate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 methyl 2-[1-[2-[(3R,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]ethanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[1-[2-[(3R,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 methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C34H43ClN2O9/c1-21(38)45-20-34(2,3)19-37-26-11-10-23(35)17-25(26)31(24-8-7-9-27(42-4)32(24)44-6)46-28(33(37)41)18-29(39)36-14-12-22(13-15-36)16-30(40)43-5/h7-11,17,22,28,31H,12-16,18-20H2,1-6H3/t28-,31-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KSKKMBCVHTXCSD-GRKNLSHJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 658.2657086 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C34H43ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 659.2 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)OC)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](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 2021.05.07 121 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 658.2657086 46 2 2 0 0 0 0 0 1 -1