71749746 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 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 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 46 2 47 2 48 2 49 2 50 2 51 2 52 2 53 2 54 2 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 21 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 36 20 25 22 28 41 24 31 75 31 37 44 39 45 41 16 17 22 21 24 26 14 15 18 46 16 47 48 17 49 50 51 52 53 54 31 55 56 21 28 29 30 23 24 57 58 59 23 60 61 27 32 62 27 33 34 63 64 65 66 67 68 69 70 37 38 35 71 36 72 36 73 39 40 74 42 42 76 43 77 78 79 80 81 82 83 84 85 86 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 20 2 24 23 57 2 1 25 2 27 32 62 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 14.4898 10.0689 8.635 11.357 9.4454 2.5369 3.403 12.955 13.4 10.0873 7.135 11.0438 5.135 5.635 5.635 6.635 6.635 4.269 10.9716 9.635 11.2663 8.135 8.635 10.0689 11.0438 11.8257 11.8257 10.6768 11.9272 10.016 3.403 11.2663 12.7196 12.7196 13.6257 13.6257 12.2219 10.5333 12.4444 10.7558 11.0623 11.7114 11.7425 13.9105 13.6225 4.5981 5.635 5.0981 5.635 5.0981 6.635 7.172 6.635 7.172 4.6675 3.8705 9.3052 11.7606 10.6468 8.0524 8.7427 10.4428 10.1251 10.3025 11.7445 12.5197 12.11 10.1988 9.4236 9.8333 12.7124 12.7124 14.1614 9.9408 2 10.3013 11.8493 11.288 12.1642 12.197 14.0933 14.503 13.7278 14.227 13.7605 13.0181 1.9209 1.7977 2.6288 -3.8459 -0.7861 2.2628 0.7628 2.6097 4.5596 -5.024 1.7628 -0.2268 1.7628 2.6288 0.8967 2.6288 0.8967 2.2628 -2.1573 0.8967 -1.2017 1.7628 0.8967 -0.0042 2.0202 0.3967 1.3967 -3.1128 -2.452 -1.8625 1.7628 2.9951 -0.1379 1.9314 0.3759 1.4175 3.2899 3.6753 4.2648 4.6502 -4.8015 4.945 -5.5345 2.9045 5.5345 1.4528 3.2488 2.9388 0.2767 0.5867 3.2488 2.9388 0.2767 0.5867 2.7377 2.7377 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 1.9528 5.072 5.5494 -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 62 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 1050 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F3C000400000000000000000000000000000000003C6080000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127000888014EEE880F2736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000148000000000000000 IUPAC Name Allowed 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-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-2,2,3,3,4,5,5,6,6-nonadeuterio-4-piperidyl]acetic acid 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]-2,2,3,3,4,5,5,6,6-nonadeuterio-4-piperidinyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl]acetic acid IUPAC Name Preferred 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]acetyl]-2,2,3,3,4,5,5,6,6-nonadeuteriopiperidin-4-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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]-2,2,3,3,4,5,5,6,6-nonadeuterio-piperidin-4-yl]ethanoic acid 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]-2,2,3,3,4,5,5,6,6-nonadeuterio-4-piperidyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H41ClN2O9/c1-20(37)44-19-33(2,3)18-36-25-10-9-22(34)16-24(25)30(23-7-6-8-26(42-4)31(23)43-5)45-27(32(36)41)17-28(38)35-13-11-21(12-14-35)15-29(39)40/h6-10,16,21,27,30H,11-15,17-19H2,1-5H3,(H,39,40)/t27-,30-/m1/s1/i11D2,12D2,13D2,14D2,21D InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CMLUGNQVANVZHY-LUBFGMIQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 653.3065493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H41ClN2O9 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 654.2 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)O)C4=C(C(=CC=C4)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 [2H]C1(C(N(C(C(C1([2H])CC(=O)O)([2H])[2H])([2H])[2H])C(=O)C[C@@H]2C(=O)N(C3=C(C=C(C=C3)Cl)[C@H](O2)C4=C(C(=CC=C4)OC)OC)CC(C)(C)COC(=O)C)([2H])[2H])[2H] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 132 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 653.3065493 45 2 2 0 0 0 0 9 1 -1