70030521 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 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 2 2 3 4 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 19 19 19 20 20 20 23 23 24 25 25 25 26 26 26 27 27 27 29 29 30 30 31 31 32 33 33 34 34 36 37 37 38 39 39 39 40 40 35 17 20 21 22 28 69 32 39 28 36 40 12 15 21 18 22 23 12 13 28 41 42 43 14 44 45 15 46 47 48 49 18 25 26 27 19 22 50 51 52 21 53 54 24 29 55 24 30 31 56 57 58 59 60 61 62 63 64 32 34 33 65 35 66 36 35 68 37 67 38 38 70 71 40 72 73 74 75 1 1 1 2 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 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 11 12 13 28 41 3 1 17 2 19 22 50 1 1 20 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 12.6647 8.2439 6.81 7.6204 2.31 7.7178 3.81 8.1782 5.31 9.2188 3.81 4.81 3.31 3.81 4.81 9.1466 7.81 9.4413 6.81 9.2188 6.31 8.2439 10.0006 10.0006 10.1022 8.8518 8.191 3.31 9.4413 10.8946 10.8946 8.7083 11.8007 10.3969 11.8007 8.9308 10.6194 9.8864 6.9488 7.1806 3.19 5.3926 4.7023 2.835 2.835 3.2274 3.9177 4.7023 5.3926 7.4801 9.9355 8.8218 6.9177 6.2274 8.6178 9.9195 10.6947 10.2849 8.2594 8.6691 9.4443 8.3738 7.5986 8.0083 10.8874 10.8874 10.8514 12.3364 2 11.2119 10.0243 6.3768 6.6151 7.1066 6.5614 0.7921 0.6689 -1.9641 -1.9149 0.634 2.2242 1.5 4.2416 -1.0981 -1.3556 -0.2321 -0.2321 -1.0981 -1.9641 -1.9641 -3.2861 -0.2321 -2.3305 -0.2321 0.8914 -1.0981 -1.133 -0.7321 0.2679 -3.5808 -4.2416 -2.9913 0.634 1.8664 -1.2667 0.8026 2.5465 -0.7529 2.1611 0.2887 3.5214 3.136 3.8162 2.9268 3.9423 -0.2321 -0.02 0.3785 -0.6996 -1.4966 -2.1762 -2.5747 -2.5747 -2.1762 0.2929 -2.7048 -2.3073 0.3785 -0.02 1.4925 -4.1732 -3.7635 -2.9883 -4.0589 -4.8341 -4.4244 -2.3988 -2.8086 -3.5838 -1.8867 1.4226 1.7394 -1.065 1.1709 3.3188 4.4207 3.1661 2.4042 4.5579 3.9748 3 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 17 20 23 23 24 29 29 30 31 32 33 34 36 37 28 19 55 24 30 31 32 34 33 35 36 35 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 942 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000400000000000000000000000000000000003C6881000580000000914000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F273EC5B39F87782AE7E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-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-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3-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-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5<I>H</I>-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-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-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-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-dihydro-1,4-benzodioxin-5-yl)-1-(2,2-dimethylpropyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl]ethanoyl]piperidine-3-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-dihydro-1,4-benzodioxin-5-yl)-2-keto-1-neopentyl-5H-4,1-benzoxazepin-3-yl]acetyl]nipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H35ClN2O7/c1-30(2,3)17-33-22-10-9-19(31)14-21(22)26(20-7-4-8-23-27(20)39-13-12-38-23)40-24(28(33)35)15-25(34)32-11-5-6-18(16-32)29(36)37/h4,7-10,14,18,24,26H,5-6,11-13,15-17H2,1-3H3,(H,36,37)/t18?,24-,26-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HMBHHRXXOMQWMT-FVKAUKPSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 570.2132792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H35ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 571.1 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)N3CCCC(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5 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)N3CCCC(C3)C(=O)O)C4=C5C(=CC=C4)OCCO5 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 2021.05.07 570.2132792 40 3 2 1 0 0 0 0 1 -1