68357513 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 87 88 89 90 8 8 8 8 8 8 8 7 7 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 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 1 1 1 1 1 2 2 3 4 4 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 20 21 21 22 22 22 23 24 24 25 25 25 27 27 28 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 36 36 37 37 38 38 39 39 40 40 42 42 43 43 44 45 46 46 46 13 19 21 30 18 26 29 26 35 41 46 14 15 18 16 25 26 23 35 68 44 45 13 14 17 47 16 48 49 50 21 22 51 52 53 54 55 56 20 20 23 24 57 58 59 60 61 27 28 62 63 64 65 28 66 67 31 32 33 34 69 70 71 72 73 74 75 76 77 78 79 37 38 36 42 43 39 80 40 81 41 82 41 83 44 84 45 85 86 87 88 89 90 1 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 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 2 2 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 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 12 13 14 17 47 1 1 13 1 16 12 48 2 1 15 8 22 21 51 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 78 79 80 81 82 83 84 85 86 87 88 89 90 7.5728 4.5696 4.3423 10.9554 10.9554 7.0847 2 5.725 9.4555 7.729 10.6557 7.5728 7.9554 6.6489 5.0179 8.9555 8.2799 5.3423 6.6489 5.725 5.2767 4.052 6.8008 4.8889 8.9555 10.4554 5.9793 5.0169 11.9554 4.8284 12.9554 11.9554 11.9554 4.1213 7.871 8.7992 3.1554 4.3801 2.4483 3.673 2.7071 9.5855 8.9412 10.5137 9.8694 2.2588 7.4518 8.2999 7.0263 6.2714 4.8574 8.8478 9.538 8.7183 8.7183 7.8415 5.8386 5.6323 3.8915 3.4531 4.2124 4.3189 9.4924 8.6454 8.4185 6.0626 4.5236 8.2165 5.3903 5.184 12.9554 13.5754 12.9554 12.5754 11.9554 11.3354 11.3354 11.9554 12.5754 2.9949 4.979 1.8494 3.8335 9.4974 8.4537 11.0012 9.9575 2.8577 2.4193 1.66 -2.2397 1.9882 -1.3158 0.4163 -1.3158 -5.6326 5.7826 -0.3919 -0.4498 -4.0248 -6.1306 -0.3919 -1.3158 -0.0092 0.3152 -1.3158 0.3152 -1.3158 -2.6224 -2.2397 1.2811 0.0564 -3.6528 -2.861 0.4163 -0.4498 -4.2933 -3.8947 0.4163 2.9542 0.4163 1.4163 -0.5837 3.6613 -5.0147 -5.3867 3.4024 4.6272 4.1095 5.3343 5.0755 -4.7688 -6.3765 -5.1408 -6.7485 6.7485 0.2162 -1.8313 0.4827 0.4827 -0.2837 -1.9264 -1.5278 -0.1232 0.7536 0.7536 1.0191 1.789 0.6553 -0.1041 -0.5425 -2.6171 0.7263 0.9532 0.1063 -4.9077 -4.2702 -3.6417 2.6921 3.462 -0.2037 0.4163 1.0363 1.4163 2.0363 1.4163 -0.5837 -1.2037 -0.5837 2.8036 4.7877 3.9491 5.9332 -4.155 -6.7596 -4.7576 -7.3622 6.588 7.3474 6.909 8 8 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 12 13 15 19 19 20 23 24 27 34 34 36 36 37 38 39 40 42 43 44 45 17 16 22 20 23 24 27 28 28 37 38 42 43 39 40 41 41 44 45 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 992 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 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000000000000003C608000000016000001D000001E00100000000D7CE19A063ECE93C81400A80235775C0082882035222008D8213F6CD80E2676C4B59B8F3968E6F611D8E9879CE82C8E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[[(2R,3R)-5-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-ethyl]-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-[[oxo(pyridin-4-yl)methyl]amino]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamic acid tert-butyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>tert</I>-butyl <I>N</I>-[[(2<I>R</I>,3<I>R</I>)-5-[(2<I>S</I>)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-2-yl]methyl]-<I>N</I>-methylcarbamate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 tert-butyl N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxidanylidene-10-(pyridin-4-ylcarbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[[(2R,3R)-10-isonicotinamido-6-keto-3-methyl-5-[(1S)-1-methyl-2-p-anisyloxy-ethyl]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamic acid tert-butyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C35H44N4O7/c1-23-19-39(24(2)21-44-22-25-11-13-27(43-7)14-12-25)33(41)28-9-8-10-29(37-32(40)26-15-17-36-18-16-26)31(28)45-30(23)20-38(6)34(42)46-35(3,4)5/h8-18,23-24,30H,19-22H2,1-7H3,(H,37,40)/t23-,24+,30+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 AOXFFBFNUZHTED-QEGDFHJFSA-N 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 2021.05.07 632.32099976 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H44N4O7 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)OC(C)(C)C)C(C)COCC4=CC=C(C=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)C(=O)OC(C)(C)C)[C@@H](C)COCC4=CC=C(C=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 632.32099976 46 3 3 0 0 0 0 0 1 -1