60192808 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 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 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 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 18 19 19 21 22 22 23 23 24 25 26 26 26 27 27 27 28 28 28 30 30 30 31 31 31 32 32 32 11 14 15 21 17 20 29 10 17 18 20 26 48 24 29 55 29 30 59 11 12 33 15 34 13 35 36 14 37 38 16 39 40 41 20 42 43 19 44 45 46 21 22 23 24 47 25 49 25 50 27 51 52 28 53 54 56 57 58 31 60 61 32 62 63 64 65 66 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 6 11 12 33 1 1 11 1 15 10 34 2 1 14 1 13 16 39 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 8.1022 10.7032 11.0859 5.4602 14.9462 9.7032 4.6 14.0744 15.8065 8.9961 8.9961 8.1022 7.1961 7.1961 9.7032 6.332 10.7032 9.3206 11.4103 5.4641 11.4103 12.3043 12.3043 13.2103 13.2103 3.732 2.868 2 14.9424 16.6744 17.5385 18.4065 8.8917 8.8917 8.5068 7.7086 6.9871 6.5853 7.1997 9.1663 9.8637 5.9353 6.7324 9.8934 9.0833 8.7477 12.2971 4.6024 12.2971 13.7461 4.1287 3.3317 2.4712 3.2683 14.072 2.3079 1.4619 1.6921 15.8041 16.2777 17.0748 17.9352 17.1382 18.0985 18.9446 18.7144 -1.2747 -1.4472 1.8909 0.2324 -0.7126 0.967 -1.2709 0.7841 0.7907 0.2599 -0.7401 0.7946 0.2807 -0.7609 -1.4472 -1.2642 0.967 1.8909 0.2599 -0.7676 -0.7401 0.7946 -1.2747 0.2807 -0.7609 -0.7742 -1.2776 -0.7809 0.2874 0.2941 0.7974 0.3008 1.1035 -1.5836 1.2644 1.2736 0.8644 0.1746 -1.3809 -1.7572 -2.0461 -1.7407 -1.7376 2.1282 2.4637 1.6536 1.4145 -1.8909 -1.8947 -1.073 -0.2978 -0.3008 -1.7541 -1.751 1.4041 -0.2428 -0.473 -1.319 1.4107 -0.1824 -0.1793 1.2739 1.2708 -0.2374 -0.0072 0.8389 6 5 6 8 8 8 8 8 8 10 11 14 19 19 21 22 23 24 33 34 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 660 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371F07BB800000000000000000000000000000000000000344000000000160000010000001E00100000000C3CE1980633C683C004008802255250008208002522000888810E6CC88F2636C4B59B873968EEF613DAE9A7BCC8A08E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propyl-acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-[[oxo(propylamino)methyl]amino]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2<I>S</I>,4<I>a</I><I>R</I>,12<I>a</I><I>R</I>)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-<I>N</I>-propylacetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-5-methyl-6-oxo-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propylacetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-5-methyl-6-oxidanylidene-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propyl-ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(2S,4aR,12aR)-6-keto-5-methyl-8-(propylcarbamoylamino)-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]-N-propyl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H34N4O5/c1-4-10-24-21(28)13-16-7-8-18-20(32-16)14-31-19-9-6-15(26-23(30)25-11-5-2)12-17(19)22(29)27(18)3/h6,9,12,16,18,20H,4-5,7-8,10-11,13-14H2,1-3H3,(H,24,28)(H2,25,26,30)/t16-,18+,20-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FHNKDEASBVFABM-HQRMLTQVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.25292020 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H34N4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)CC1CCC2C(O1)COC3=C(C=C(C=C3)NC(=O)NCCC)C(=O)N2C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC3=C(C=C(C=C3)NC(=O)NCCC)C(=O)N2C 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 2021.05.07 446.25292020 32 3 3 0 0 0 0 0 1 -1