44201997 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 9 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 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 2 2 3 4 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 15 15 15 16 16 16 17 18 18 19 20 20 21 21 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 29 29 30 30 31 31 32 32 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 46 12 18 17 20 70 33 35 34 13 15 17 14 22 23 27 34 73 34 36 76 12 13 16 47 14 48 49 50 51 52 20 21 53 54 55 56 19 19 25 24 57 58 59 60 61 26 62 63 64 65 66 27 67 28 68 29 30 28 69 31 71 32 72 33 74 33 75 37 38 39 40 41 77 42 78 43 79 44 80 45 81 45 82 46 83 46 84 85 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 11 12 13 16 47 1 1 12 2 11 14 48 1 1 15 7 21 20 53 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 7.192 10.2413 13.1788 15.3544 4.3801 9.2963 12.8544 8.951 11.0126 10.356 11.5479 10.624 12.4717 9.9169 13.8544 11.5479 12.4717 10.624 11.5479 14.3544 14.3544 8.2438 8.6921 11.6997 9.7879 7.2779 10.8783 9.9159 7.0191 6.5708 6.0532 5.6049 5.3461 10.2216 3.673 9.565 3.9318 2.7071 8.6396 9.6993 3.2247 2 7.8486 8.9083 2.2588 7.983 12.0634 10.0159 13.0864 12.5527 10.4247 9.6548 13.5444 12.1679 11.5479 10.9279 14.4621 13.7718 13.8175 14.6644 14.8914 8.7517 7.9818 8.0933 8.5317 9.291 12.2752 9.2179 9.4226 15.6644 7.4575 6.7313 11.5863 5.8927 5.1665 10.9297 4.5307 2.5466 8.5563 10.273 3.3852 1.4011 7.2749 8.9916 1.8204 -5.7213 2.2972 0.6662 3.1632 3.3412 -1.904 2.2972 3.6693 -1.6713 -3.274 3.6037 3.221 3.221 3.9282 2.2972 4.6037 1.3733 1.3733 0.9906 3.1632 1.4311 4.3764 2.7034 -0.0399 0.752 4.1176 -0.6804 -0.2817 3.1517 4.8247 2.8929 4.5659 3.6 -2.2831 4.0483 -3.8859 5.0142 3.7894 -3.5067 -4.8768 5.7213 4.4966 -4.1186 -5.4886 5.4625 -5.1095 3.9482 3.1001 3.302 3.8357 4.2838 4.4901 1.7602 4.6037 5.2237 4.6037 3.7738 3.3752 1.1211 0.8942 1.7411 4.732 4.9384 2.8639 2.1045 2.5429 -0.2705 0.9959 -0.6573 3.7001 2.7133 5.4236 -1.9064 2.294 5.0043 -3.5091 5.1747 3.1906 -2.8924 -5.1118 6.3202 4.3361 -3.8835 -6.103 5.9009 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 15 18 18 19 24 25 26 26 27 29 30 31 32 35 35 36 36 37 38 39 40 41 42 43 44 16 14 21 19 25 24 27 28 29 30 28 31 32 33 33 37 38 39 40 41 42 43 44 45 45 46 46 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 953 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 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9000000000000000000000000000000000000003060C1800000160000015400001F00100800000D3CE1980E33C683C006008802255250008208002522000888010E6CC88E3636C4B59B877968EEF613D8E9A7BCD8228E20400040000800004080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2<I>S</I>,3<I>R</I>)-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2S,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(4-fluorophenyl)-3-[(2S,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H39FN4O5/c1-24-20-41(25(2)23-42)35(43)32-19-29(39-36(44)38-28-13-11-27(37)12-14-28)15-18-33(32)46-34(24)22-40(3)21-26-9-16-31(17-10-26)45-30-7-5-4-6-8-30/h4-19,24-25,34,42H,20-23H2,1-3H3,(H2,38,39,44)/t24-,25+,34-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NOWHXTYRWKQEBH-RDXDNIQESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.29044852 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H39FN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)CO 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)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 626.29044852 46 3 3 0 0 0 0 0 1 -1