54654640 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 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 2 2 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 17 18 19 19 19 20 20 22 23 23 24 24 25 26 27 27 27 28 28 29 29 30 30 32 32 33 33 34 35 35 36 36 37 37 38 38 39 40 40 41 41 42 42 43 44 44 45 45 46 39 12 15 16 22 18 21 31 11 18 19 21 27 63 25 31 67 31 36 72 12 13 47 16 48 14 49 50 15 51 52 17 53 54 55 21 56 57 20 58 59 60 22 23 24 25 61 26 62 26 64 28 65 66 29 30 32 68 33 69 34 70 34 71 35 37 38 39 40 41 73 42 74 44 45 75 43 76 43 77 78 46 79 46 80 81 1 1 1 1 1 2 2 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 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 2 1 1 11 7 12 13 47 1 1 12 2 16 11 48 2 1 15 2 17 14 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 19.2705 11.5585 14.1596 14.5423 8.9166 18.4026 13.1596 8.0564 17.5308 19.2628 12.4525 12.4525 11.5585 10.6525 10.6525 13.1596 9.7884 14.1596 12.7769 14.8667 8.9204 14.8667 15.7606 15.7606 16.6667 16.6667 7.1884 6.3243 5.4564 6.3282 18.3988 4.5923 5.4641 4.5961 3.732 20.1308 3.7359 2.8641 20.1346 20.9949 2.8718 2 2.0038 21.0026 21.8628 21.8667 12.348 12.348 11.9631 11.1649 10.4434 10.0416 10.6561 12.6227 13.3201 9.3917 10.1887 13.3497 12.5396 12.2041 15.7535 15.7535 8.0587 17.2024 7.5851 6.788 17.5284 5.454 6.8663 4.0542 5.4665 19.2605 4.274 2.8617 20.9925 2.8742 1.4619 1.4681 21.005 22.3986 22.4048 -0.0092 -0.0747 -0.2472 3.0909 1.4324 0.4874 2.167 -0.0709 1.9841 1.9908 1.4599 0.4599 1.9946 1.4807 0.4391 -0.2472 -0.0642 2.167 3.0909 1.4599 0.4324 0.4599 1.9946 -0.0747 1.4807 0.4391 0.4258 -0.0776 0.4191 -1.0776 1.4874 -0.0843 -1.5809 -1.0842 -1.5876 1.4941 -2.5876 -1.0909 0.4941 1.9974 -3.0909 -1.5943 -2.5942 -0.0026 1.5008 0.5008 2.3035 -0.3836 2.4644 2.4736 2.0644 1.3746 -0.1809 -0.5572 -0.8461 -0.5407 -0.5376 3.3282 3.6637 2.8536 2.6145 -0.6947 -0.6909 0.127 0.9022 0.8992 2.6041 1.0391 -1.3855 0.2237 -2.2009 2.6107 -2.8955 -0.4709 2.6174 -3.7109 -1.2863 -2.9063 -0.6226 1.8128 0.1928 6 5 5 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 20 20 22 23 24 25 28 28 29 30 32 33 35 35 36 36 37 38 39 40 41 42 44 45 47 48 17 22 23 24 25 26 26 29 30 32 33 34 34 37 38 39 40 41 42 44 45 43 43 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 1030 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB9000000000000000000000000000000000000003460C1820000160000015400001F00100000000C3CE1980E33C683C004008802255250008208002522000888810E6CC88F2636C4B59B873968EEF613DAE9A7BCC8E08EC0400040000800008080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aR,12aR)-8-[[(2-fluoroanilino)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>R</I>,4<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-<I>N</I>-[(4-phenylphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-[(4-phenylphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2R,4aR,12aR)-8-[(2-fluorophenyl)carbamoylamino]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-(4-phenylbenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C36H35FN4O5/c1-41-31-17-16-27(20-34(42)38-21-23-11-13-25(14-12-23)24-7-3-2-4-8-24)46-33(31)22-45-32-18-15-26(19-28(32)35(41)43)39-36(44)40-30-10-6-5-9-29(30)37/h2-15,18-19,27,31,33H,16-17,20-22H2,1H3,(H,38,42)(H2,39,40,44)/t27-,31-,33+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CNKJVVMJWSTYMR-FLIPHLSNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.25914839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C36H35FN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4=CC=CC=C4F)CC(=O)NCC5=CC=C(C=C5)C6=CC=CC=C6 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 622.25914839 46 3 3 0 0 0 0 0 1 -1