70031129 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 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 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 35 17 20 21 22 28 68 32 39 28 36 39 12 15 21 18 22 23 12 13 28 40 41 42 14 43 44 15 45 46 47 48 18 25 26 27 19 22 49 50 51 21 52 53 24 29 54 24 30 31 55 56 57 58 59 60 61 62 63 32 34 33 64 35 65 36 35 66 37 67 38 38 69 70 71 72 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 11 12 13 28 40 3 1 17 2 19 22 49 1 1 20 2 29 24 54 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 12.6647 8.2439 6.81 7.6204 2.31 7.718 3.81 8.0761 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 7.3281 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 12.3364 10.8514 2 11.2119 10.0243 6.971 6.7865 0.8983 0.7752 -1.8578 -1.8086 0.7402 2.5662 1.6062 4.1354 -0.9918 -1.2493 -0.1258 -0.1258 -0.9918 -1.8578 -1.8578 -3.1798 -0.1258 -2.2242 -0.1258 0.9977 -0.9918 -1.0268 -0.6258 0.3742 -3.4745 -4.1354 -2.885 0.7402 1.9726 -1.1605 0.9089 2.6528 -0.6466 2.2674 0.395 3.6277 3.2423 3.9225 3.4807 -0.1258 0.0863 0.4848 -0.5933 -1.3904 -2.0699 -2.4684 -2.4684 -2.0699 0.3992 -2.5986 -2.201 0.4848 0.0863 1.5987 -4.067 -3.6572 -2.882 -3.9526 -4.7278 -4.3181 -2.2926 -2.7023 -3.4775 -1.7804 1.5288 -0.9587 1.8457 1.2772 3.425 4.5269 3.9876 3.1789 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 54 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 2021.05.07 926 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 00000371F07B38000400000000000000000000000001200000003C6080000580000048014000001E02000800000F1EE1982732CE83000600880225D258028208002127000888014EEE881F273EC5B39FA7702A67E611DEE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[(3S,5R)-5-(1,3-benzodioxol-4-yl)-7-chloro-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)-5-(1,3-benzodioxol-4-yl)-7-chloro-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>)-5-(1,3-benzodioxol-4-yl)-7-chloro-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)-5-(1,3-benzodioxol-4-yl)-7-chloro-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)-5-(1,3-benzodioxol-4-yl)-7-chloranyl-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)-5-(1,3-benzodioxol-4-yl)-7-chloro-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/C29H33ClN2O7/c1-29(2,3)15-32-21-10-9-18(30)12-20(21)25(19-7-4-8-22-26(19)38-16-37-22)39-23(27(32)34)13-24(33)31-11-5-6-17(14-31)28(35)36/h4,7-10,12,17,23,25H,5-6,11,13-16H2,1-3H3,(H,35,36)/t17?,23-,25-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 USPNYRQDDYXHAN-FVLVVDFOSA-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 2021.05.07 556.1976291 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H33ClN2O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.0 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)OCO5 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)OCO5 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 2021.05.07 556.1976291 39 3 2 1 0 0 0 0 1 -1