70031944 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 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 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 12 12 12 13 13 13 14 14 14 15 15 15 15 16 16 17 17 17 18 18 19 19 19 22 22 22 23 23 24 25 25 25 26 26 26 27 27 27 29 29 30 30 31 31 32 32 33 35 35 36 37 37 38 39 39 39 40 40 40 34 17 22 20 21 28 69 28 33 39 36 40 11 13 20 18 21 23 12 28 41 14 42 43 16 44 45 16 46 47 18 25 26 27 48 49 19 21 50 51 52 20 53 54 24 29 55 24 30 31 56 57 58 59 60 61 62 63 64 33 35 32 65 34 66 34 67 36 37 68 38 38 70 71 72 73 74 75 76 77 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 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 11 9 12 28 41 3 1 17 2 19 21 50 1 1 22 2 29 24 55 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 11.3547 6.9339 5.5 6.3104 3.5 5 9.82 10.265 4 7.9088 3.5 2.5 3.5 2 7.8366 2.5 6.5 8.1313 5.5 5 6.9339 7.9088 8.6906 8.6906 7.5418 8.7922 6.881 4 8.1313 9.5846 9.5846 10.4907 9.0869 10.4907 7.3983 9.3094 7.6208 8.5764 10.7755 10.4875 4.12 2.6077 1.9174 3.3923 4.0826 1.525 1.525 1.9174 2.6077 6.1701 8.6256 7.5118 4.9174 5.6077 7.3078 6.9494 7.3591 8.1343 8.6095 9.3847 8.9749 7.0638 6.2886 6.6983 9.5774 9.5774 11.0264 6.8058 3.81 7.1663 8.7143 10.9583 11.368 10.5928 11.092 10.6255 9.8831 0.71 0.5869 1.4179 -1.9969 3.15 2.284 1.3989 3.3487 0.5519 -1.4376 1.4179 1.4179 -0.3141 0.5519 -3.3681 -0.3141 -0.3141 -2.4125 -0.3141 0.5519 -1.2151 0.8094 -0.8141 0.1859 -4.3237 -3.6628 -3.0734 2.284 1.7843 -1.3488 0.7206 -0.8349 2.0791 0.2067 2.4645 3.054 3.4394 3.7342 1.6936 4.3237 1.4179 2.0285 1.63 -0.9247 -0.5262 0.9504 0.1534 -0.5262 -0.9247 0.2109 -2.7869 -2.3893 -0.5262 -0.9247 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 3.6869 3.8611 4.3386 1.1012 1.8764 2.2861 4.1857 4.9281 4.4616 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 17 22 23 23 24 29 29 30 31 32 33 35 36 37 28 19 55 24 30 31 33 35 32 34 34 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 911 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000400000000000000000000000000000000003C6080000580000000014000001E02000800000E3EE1982632CE83000600880225D25802820800212700088801CEEE880F2736C5B3BF87702A67E611DAE807DDD8F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-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-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-2-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-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]pipecolinic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H37ClN2O7/c1-30(2,3)17-33-21-13-12-18(31)15-20(21)26(19-9-8-11-23(38-4)27(19)39-5)40-24(28(33)35)16-25(34)32-14-7-6-10-22(32)29(36)37/h8-9,11-13,15,22,24,26H,6-7,10,14,16-17H2,1-5H3,(H,36,37)/t22?,24-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWZINHWGPSWZQF-MMOCMJAISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.2289292 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H37ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 573.1 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)N3CCCCC3C(=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)N3CCCCC3C(=O)O)C4=C(C(=CC=C4)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 572.2289292 40 3 2 1 0 0 0 0 1 -1