71197476 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 15 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 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 2 2 2 3 3 4 5 6 7 7 8 8 9 11 11 11 12 12 12 13 13 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 19 20 20 20 20 21 21 21 23 23 25 25 25 26 26 27 28 28 28 29 29 29 30 30 30 31 31 32 32 33 33 34 34 35 37 37 38 39 39 40 41 41 41 42 42 42 36 4 9 10 19 25 18 22 24 35 41 38 42 75 16 17 22 23 24 26 14 15 18 43 16 44 45 17 46 47 48 49 50 51 52 53 21 24 54 23 28 29 30 22 55 56 57 58 27 31 59 27 32 33 60 61 62 63 64 65 66 67 68 35 37 34 69 36 70 36 71 38 39 72 40 40 73 74 76 77 78 79 80 81 1 1 1 2 1 1 1 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 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 19 3 24 21 54 2 1 25 3 27 31 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 14.9747 3.12 10.5539 4.12 9.12 9.9304 13.44 13.885 2.62 2.62 7.62 11.5288 5.62 6.12 6.12 7.12 7.12 4.62 10.12 11.4566 9.12 8.62 11.7513 10.5539 11.5288 12.3106 12.3106 11.1618 12.4122 10.501 11.7513 13.2046 13.2046 14.1107 12.7069 14.1107 11.0183 12.9294 11.2408 12.1964 14.3955 14.1075 5.31 6.2277 5.5374 5.5374 6.2277 7.7026 7.0123 7.0123 7.7026 4.0374 4.7277 9.7901 8.5374 9.2277 12.2456 11.1318 10.9278 10.5694 10.9791 11.7543 12.2295 13.0047 12.5949 10.6838 9.9086 10.3183 13.1974 13.1974 14.6464 10.4258 10.7863 12.3343 2 14.5783 14.988 14.2128 14.712 14.2455 13.5031 0.71 1.4179 0.5869 1.4179 1.4179 -1.9969 1.3989 3.3487 2.284 0.5519 0.5519 -1.4376 0.5519 1.4179 -0.3141 1.4179 -0.3141 0.5519 -0.3141 -3.3681 -0.3141 0.5519 -2.4125 -1.2151 0.8094 -0.8141 0.1859 -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 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 2.284 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 19 25 26 26 27 31 31 32 33 34 35 37 38 39 21 59 27 32 33 35 37 34 36 36 38 39 40 40 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 943 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B3C020400000000000000000000000000000000003C6080000580000000014000001E02000820000F1EE1982632C6830005108842255250828208002127000888014EEE880F2736C5B39F87302A67E611DAE807F5D0F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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]methoxy-hydroxy-oxo-phosphonium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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]methoxy-hydroxy-oxophosphonium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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]methoxy-hydroxy-oxophosphanium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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]methoxy-hydroxy-oxophosphanium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [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]methoxy-oxidanyl-oxidanylidene-phosphanium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]-4-piperidyl]methoxy-hydroxy-keto-phosphonium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H38ClN2O8P/c1-30(2,3)18-33-23-10-9-20(31)15-22(23)27(21-7-6-8-24(38-4)28(21)39-5)41-25(29(33)35)16-26(34)32-13-11-19(12-14-32)17-40-42(36)37/h6-10,15,19,25,27H,11-14,16-18H2,1-5H3/p+1/t25-,27-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZXAOYHBPBWXFRI-XNMGPUDCSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.2132559 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H39ClN2O8P+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.1 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)CO[P+](=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)CO[P+](=O)O)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 115 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 621.2132559 42 2 2 0 0 0 0 0 1 -1