60190447 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 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 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 15 16 16 16 17 17 18 18 19 19 19 21 22 22 22 23 23 24 26 26 27 28 28 29 30 30 31 31 32 32 33 34 34 35 33 11 14 18 24 20 21 25 10 21 22 20 26 55 25 30 59 11 12 36 18 37 13 38 39 14 40 41 19 42 16 17 20 43 17 44 45 46 47 48 49 25 50 51 23 52 53 54 24 27 28 27 29 56 29 57 58 31 32 33 60 34 61 35 35 62 63 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 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 10 7 12 11 36 2 1 11 2 10 18 37 1 1 14 2 19 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 2.8602 8.106 10.7071 14.9501 11.0898 5.4641 9.7071 14.0783 4.6038 9 9 8.106 7.2 7.2 15.8103 16.8103 16.307 9.7071 6.3359 14.9462 10.7071 9.3244 11.4142 11.4142 5.4679 13.2142 12.3081 12.3081 13.2142 3.7359 3.732 2.8718 2.8641 2.0038 2 8.8955 8.8955 8.5106 7.7124 6.9909 6.5891 7.2036 15.9731 16.9203 17.3921 16.7804 15.8305 9.1702 9.8676 5.9392 6.7362 9.8972 9.0871 8.7516 14.0759 12.301 12.301 13.7499 4.6062 4.2678 2.8742 1.4681 1.4619 1.7224 -1.2747 -1.4472 -0.7126 1.8909 0.2324 0.967 0.7841 -1.2709 0.2599 -0.7401 0.7946 0.2807 -0.7609 0.7907 0.7946 1.6587 -1.4472 -1.2642 0.2874 0.967 1.8909 0.2599 -0.7401 -0.7676 0.2807 0.7946 -1.2747 -0.7609 -0.7742 0.2257 -1.2776 0.7224 -0.7809 0.2191 1.1035 -1.5836 1.2644 1.2736 0.8644 0.1746 -1.3809 0.1925 0.1844 1.0089 2.059 2.0554 -1.7572 -2.0461 -1.7407 -1.7376 2.1282 2.4637 1.6536 1.4041 1.4145 -1.8947 -1.073 -1.8909 0.5378 -1.8976 -1.093 0.527 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 23 23 24 26 26 28 30 30 31 32 33 34 36 37 19 24 27 28 27 29 29 31 32 33 34 35 35 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 808 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 00000371E07B3800040000000000000000001800000000000000346080000000160000014000001E02100000000D3EE1982632C683C004008802255250008208002527000888010E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00400040020800000080008004100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-2-[2-(3-chloroanilino)-2-oxo-ethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-2-[2-(3-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide 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-(3-chloroanilino)-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]cyclopropanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-2-[2-(3-chloroanilino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-2-[2-[(3-chlorophenyl)amino]-2-oxidanylidene-ethyl]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aS,12aS)-2-[2-(3-chloroanilino)-2-keto-ethyl]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]cyclopropanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H28ClN3O5/c1-30-21-9-8-19(13-24(31)28-17-4-2-3-16(27)11-17)35-23(21)14-34-22-10-7-18(12-20(22)26(30)33)29-25(32)15-5-6-15/h2-4,7,10-12,15,19,21,23H,5-6,8-9,13-14H2,1H3,(H,28,31)(H,29,32)/t19-,21+,23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DELYLKZVHMWAIU-UNWVZKJWSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 497.1717487 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H28ClN3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 498.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2CCC(OC2COC3=C(C1=O)C=C(C=C3)NC(=O)C4CC4)CC(=O)NC5=CC(=CC=C5)Cl 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)C4CC4)CC(=O)NC5=CC(=CC=C5)Cl 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 2021.05.07 497.1717487 35 3 3 0 0 0 0 0 1 -1