60184666 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 17 8 8 8 8 8 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 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 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 29 30 30 31 31 32 32 33 34 34 35 33 11 14 15 21 17 20 29 10 17 18 20 26 51 24 29 58 11 12 36 15 37 13 38 39 14 40 41 16 42 43 44 20 45 46 19 47 48 49 21 22 23 24 50 25 52 25 53 27 54 55 28 56 57 59 60 61 30 31 32 33 62 34 63 35 35 64 65 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 2 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 7 12 11 36 2 1 11 2 10 15 37 1 1 14 2 16 13 42 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 18.4065 8.1022 10.7032 11.0859 5.4602 14.9462 9.7032 4.6 14.0744 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 15.8065 16.6744 15.8026 17.5385 16.6667 17.5347 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 16.6768 15.2645 16.6643 18.0704 0.0992 -1.4763 -1.6488 1.6893 0.0308 -0.9142 0.7654 -1.4725 0.5825 0.0583 -0.9417 0.593 0.0791 -0.9625 -1.6488 -1.4658 0.7654 1.6893 0.0583 -0.9692 -0.9417 0.593 -1.4763 0.0791 -0.9625 -0.9758 -1.4792 -0.9825 0.0858 0.5892 0.0925 1.5892 0.5958 2.0925 1.5958 0.9019 -1.7852 1.0628 1.072 0.6628 -0.0269 -1.5825 -1.9588 -2.2476 -1.9423 -1.9392 1.9266 2.2621 1.4521 1.213 -2.0925 -2.0963 -1.2746 -0.4994 -0.5024 -1.9556 -1.9526 1.2025 -0.4444 -0.6746 -1.5206 -0.5275 1.8971 2.7125 1.9079 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 19 19 21 22 23 24 30 30 31 32 33 34 36 37 16 21 22 23 24 25 25 31 32 33 34 35 35 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 767 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3800040000000000000000000000000000000000346080000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527000888810E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E0040006000080000008000C000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloro-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,4<I>a</I><I>S</I>,12<I>a</I><I>S</I>)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4<I>a</I>,12,12<I>a</I>-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-5-methyl-6-oxo-2-[2-oxo-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chlorobenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-5-methyl-6-oxidanylidene-2-[2-oxidanylidene-2-(propylamino)ethyl]-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloranyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-6-keto-2-[2-keto-2-(propylamino)ethyl]-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-3-chloro-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30ClN3O5/c1-3-11-28-24(31)14-19-8-9-21-23(35-19)15-34-22-10-7-18(13-20(22)26(33)30(21)2)29-25(32)16-5-4-6-17(27)12-16/h4-7,10,12-13,19,21,23H,3,8-9,11,14-15H2,1-2H3,(H,28,31)(H,29,32)/t19-,21+,23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YGUFTQFNTCYJBX-UNWVZKJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.1873988 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H30ClN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.0 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)C4=CC(=CC=C4)Cl)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)C4=CC(=CC=C4)Cl)C(=O)N2C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 499.1873988 35 3 3 0 0 0 0 0 1 -1