54657221 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 28 29 30 30 31 31 31 32 32 33 33 34 35 35 35 29 11 14 15 21 17 20 28 10 17 18 20 26 52 24 28 56 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 51 25 53 27 54 55 29 30 31 32 33 57 35 58 59 34 60 34 61 62 63 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 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 10 7 11 12 36 1 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 2.8602 8.9663 11.5673 11.95 6.3243 15.8103 10.5673 5.4641 14.9385 9.8602 9.8602 8.9663 8.0602 8.0602 10.5673 7.1961 11.5673 10.1846 12.2744 6.3282 12.2744 13.1684 13.1684 14.0744 14.0744 4.5961 3.732 15.8065 2.8641 3.7359 16.6706 2 2.8718 2.0038 17.5385 9.7558 9.7558 9.3709 8.5726 7.8512 7.4494 8.0638 10.0304 10.7278 6.7994 7.5965 10.7574 9.9474 9.6118 13.1612 13.1612 5.4665 14.6102 4.9928 4.1958 14.9361 4.274 17.0673 16.2702 1.4619 2.8742 1.4681 17.2306 18.0766 17.8464 0.6641 -0.8297 -1.0022 2.3359 0.6774 -0.2676 1.412 -0.8259 1.2291 0.7049 -0.2951 1.2396 0.7257 -0.3159 -1.0022 -0.8192 1.412 2.3359 0.7049 -0.3226 -0.2951 1.2396 -0.8297 0.7257 -0.3159 -0.3292 -0.8326 0.7324 -0.3359 -1.8326 1.2357 -0.8393 -2.3359 -1.8392 0.7391 1.5485 -1.1386 1.7094 1.7186 1.3094 0.6196 -0.9359 -1.3122 -1.6011 -1.2957 -1.2926 2.5732 2.9087 2.0986 1.8595 -1.4497 -1.4459 -0.628 0.1472 0.1442 1.8491 -2.1405 1.7122 1.7092 -0.5313 -2.9559 -2.1513 0.201 0.4312 1.2772 6 6 5 8 8 8 8 8 8 8 8 8 8 8 8 10 11 14 19 19 21 22 23 24 27 27 29 30 32 33 36 37 16 21 22 23 24 25 25 29 30 32 33 34 34 0 Compound Canonicalized 5 2011.09.13 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 00000371E07B3800040000000000000000000000000000000000346080000000160000014000001E02100000000C3EE1982632C683C004008802255250008208002527000888810E6EC80F2636C5B79B873968E6F611DAE987BCC8A08E00400040000900000080008000120000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxo-ethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide 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>R</I>,12<I>a</I><I>S</I>)-2-[2-[(2-chlorophenyl)methylamino]-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]propanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aR,12aS)-2-[2-[(2-chlorophenyl)methylamino]-2-oxidanylidene-ethyl]-5-methyl-6-oxidanylidene-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,4aR,12aS)-2-[2-[(2-chlorobenzyl)amino]-2-keto-ethyl]-6-keto-5-methyl-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H30ClN3O5/c1-3-24(31)29-17-8-11-22-19(12-17)26(33)30(2)21-10-9-18(35-23(21)15-34-22)13-25(32)28-14-16-6-4-5-7-20(16)27/h4-8,11-12,18,21,23H,3,9-10,13-15H2,1-2H3,(H,28,32)(H,29,31)/t18-,21-,23-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ATJZGNUIXACCQG-JMUQELJHSA-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 2021.05.07 499.1873988 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 CCC(=O)NC1=CC2=C(C=C1)OCC3C(CCC(O3)CC(=O)NCC4=CC=CC=C4Cl)N(C2=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)NC1=CC2=C(C=C1)OC[C@@H]3[C@@H](CC[C@@H](O3)CC(=O)NCC4=CC=CC=C4Cl)N(C2=O)C 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