68281296 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 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 24 24 25 25 26 27 27 28 28 29 30 30 31 31 32 33 33 34 34 35 35 36 37 10 16 15 18 62 29 11 13 15 12 20 22 21 29 61 36 37 10 11 14 38 12 39 40 41 42 43 18 19 44 45 46 47 17 17 21 23 48 49 50 51 52 24 53 54 25 55 56 57 26 58 27 28 26 59 60 30 63 31 64 33 32 65 32 66 67 34 35 36 68 37 69 70 71 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 9 10 11 14 38 1 1 10 1 12 9 39 2 1 13 5 18 19 44 3 1 1 5 255 1 2 3 4 5 6 7 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2.8343 2.8343 3.0998 3.8697 2.736 1.9766 1.5382 1.0204 1.4189 2.807 3.0339 2.187 -0.5364 -2.827 -2.1895 -1.561 4.6678 3.363 1.96 4.766 3.363 4.766 -2.0744 -4.6789 -2.677 -5.2815 8 8 5 6 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 13 16 16 17 21 23 24 24 25 27 28 30 31 33 33 34 35 36 37 14 12 19 17 21 23 25 26 27 28 26 30 31 32 32 34 35 36 37 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 739 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB8000000000000000000000000000000000000003C608000000016000001D000001E00100800000D3CE19A063EC693C81600A8023577540082882035222008D8213D6CD80E3676C4B59B877968E6F611D8E9879CC8208E00000040000810000000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-(2-hydroxy-1-methyl-ethyl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>R</I>,3<I>R</I>)-2-[[benzyl(methyl)amino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-(1-hydroxypropan-2-yl)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-3-methyl-2-[[methyl-(phenylmethyl)amino]methyl]-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-2-[[benzyl(methyl)amino]methyl]-5-(2-hydroxy-1-methyl-ethyl)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]isonicotinamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C29H34N4O4/c1-20-16-33(21(2)19-34)29(36)24-10-7-11-25(31-28(35)23-12-14-30-15-13-23)27(24)37-26(20)18-32(3)17-22-8-5-4-6-9-22/h4-15,20-21,26,34H,16-19H2,1-3H3,(H,31,35)/t20-,21?,26+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GQBJBCNAEKUCKM-UINWPXKOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.25800558 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C29H34N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)CC4=CC=CC=C4)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)C(C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 95 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 502.25800558 37 3 2 1 0 0 0 0 1 -1