60187586 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 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 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 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 15 16 16 16 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 24 25 25 25 26 26 27 28 28 29 29 30 31 32 33 33 34 34 35 35 36 37 37 38 36 11 13 17 27 23 24 32 10 24 25 15 23 61 30 32 68 11 12 39 17 40 14 41 42 14 16 43 44 45 18 19 46 23 47 48 49 50 20 51 52 21 53 54 22 55 56 22 57 58 59 60 26 62 63 64 27 28 29 30 65 31 66 31 67 33 34 35 36 69 37 70 38 38 71 72 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 10 7 12 11 39 2 1 11 2 10 17 40 1 1 13 2 16 14 43 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 18.4103 8.106 10.7071 5.4641 11.0898 14.9501 9.7071 4.6038 14.0783 9 9 8.106 7.2 7.2 3.7359 6.3359 9.7071 3.732 2.8718 2.8641 2.0038 2 5.4679 10.7071 9.3244 11.4142 11.4142 12.3081 12.3081 13.2142 13.2142 14.9462 15.8103 16.6783 15.8065 17.5424 16.6706 17.5385 8.8955 8.8955 8.5106 7.7124 7.2036 6.9909 6.5891 4.2716 5.9392 6.7362 9.1702 9.8676 4.343 3.9418 2.4751 3.2722 3.2608 2.4637 1.3929 1.794 1.7857 1.3898 4.6062 9.8972 9.0871 8.7516 12.301 12.301 13.7499 14.0759 16.6807 15.2683 16.6682 18.0742 0.0992 -1.4763 -1.6488 0.0308 1.6893 -0.9142 0.7654 -1.4725 0.5825 0.0583 -0.9417 0.593 -0.9625 0.0791 -0.9758 -1.4658 -1.6488 0.0242 -1.4792 0.5208 -0.9825 0.0175 -0.9692 0.7654 1.6893 0.0583 -0.9417 0.593 -1.4763 0.0791 -0.9625 0.0858 0.5892 0.0925 1.5892 0.5958 2.0925 1.5958 0.9019 -1.7852 1.0628 1.072 -1.5825 0.6628 -0.0269 -0.6638 -1.9423 -1.9392 -1.9588 -2.2476 -0.0811 0.6076 -1.9556 -1.9526 0.9973 0.9942 -0.8772 -1.5659 0.5993 -0.0925 -2.0925 1.9266 2.2621 1.4521 1.213 -2.0963 -1.2746 1.2025 -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 13 26 26 27 28 29 30 33 33 34 35 36 37 39 40 16 27 28 29 30 31 31 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 852 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07B38000400000000000000000000000000000000003460C1000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527000888810E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E0040006000080000008000C000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-2-[2-(cyclohexylamino)-2-oxo-ethyl]-5-methyl-6-oxo-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)-2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-6-oxo-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>)-2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-6-oxo-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)-2-[2-(cyclohexylamino)-2-oxoethyl]-5-methyl-6-oxo-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)-2-[2-(cyclohexylamino)-2-oxidanylidene-ethyl]-5-methyl-6-oxidanylidene-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)-2-[2-(cyclohexylamino)-2-keto-ethyl]-6-keto-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/C29H34ClN3O5/c1-33-24-12-11-22(16-27(34)31-20-8-3-2-4-9-20)38-26(24)17-37-25-13-10-21(15-23(25)29(33)36)32-28(35)18-6-5-7-19(30)14-18/h5-7,10,13-15,20,22,24,26H,2-4,8-9,11-12,16-17H2,1H3,(H,31,34)(H,32,35)/t22-,24+,26-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CATJTZQKHBMATR-KTIWRFAQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 539.2186989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34ClN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 540.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)NC5CCCCC5 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)C4=CC(=CC=C4)Cl)CC(=O)NC5CCCCC5 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 2021.05.07 539.2186989 38 3 3 0 0 0 0 0 1 -1