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1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 9 10 11 13 44 1 1 10 1 12 9 45 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 73 74 75 76 77 78 79 80 81 5.5208 2.2904 11.4035 5.0327 3.673 7.4035 5.677 8.6037 5.5208 5.9035 4.5969 6.9035 6.2279 2.9659 3.2904 4.5969 3.673 8.4035 3.2247 2 6.9035 4.7488 2.837 8.9035 3.9273 2.965 9.9035 8.4035 10.4035 5.819 8.9035 9.9035 6.7472 7.5335 6.8892 11.9035 8.4618 7.8175 11.4035 12.9035 11.9035 13.4035 12.9035 5.3998 6.2479 4.9743 4.2195 6.7958 7.4861 6.6663 6.6663 5.7895 3.5648 8.2958 8.9861 3.8236 3.3852 2.6259 1.8395 1.4011 2.1605 7.4404 6.5935 6.3665 2.267 4.0106 2.4716 6.1645 10.2135 7.7835 8.5935 10.2135 7.4455 6.4018 8.9492 7.9055 10.7835 13.2135 11.5935 14.0235 13.2135 -0.8056 0.1183 2.7164 -4.1985 1.0422 0.9843 -2.5908 -4.6966 1.0422 0.1183 1.4248 0.1183 1.7493 1.7493 0.1183 -1.1883 -0.8056 0.9843 2.7152 1.4904 1.8503 -2.2188 -1.4269 1.8503 -2.8592 -2.4606 1.8503 2.7164 2.7164 -3.5806 3.5824 3.5824 -3.9526 -3.3347 -4.9425 3.5824 -3.7067 -5.3144 4.4484 3.5824 5.3144 4.4484 5.3144 1.6502 -0.3972 1.9167 1.9167 -0.4923 -0.0938 1.3109 2.1877 2.1877 1.9097 0.3737 0.7723 2.5547 3.3141 2.8757 2.0893 1.33 0.8916 2.1603 2.3873 1.5403 -1.183 -3.4736 -2.8362 -2.2077 1.3134 2.7164 4.1193 4.1193 -2.721 -5.3256 -3.3236 -5.9282 4.4484 3.0455 5.8514 4.4484 5.8514 8 8 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 16 16 17 22 23 24 24 25 27 28 29 31 33 33 34 35 36 36 39 40 41 42 37 38 13 12 17 22 23 25 26 27 28 26 29 31 32 32 34 35 37 38 39 40 41 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 889 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07FB8000000000000000000000000000000000000003C60C100000016000001D400001E00100000000D3CE19A063EC693C81400A8023577540082882035222008D8213F6CD80E2676C4B59B873968E6F611D8E987BCC8308E00000140000810000000028000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2R,3R)-5-isopropyl-3-methyl-2-[[methyl-[(3-phenoxyphenyl)methyl]amino]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)-3-methyl-2-[[methyl-[(3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-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>)-3-methyl-2-[[methyl-[(3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-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)-3-methyl-2-[[methyl-[(3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-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-[(3-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-propan-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)-5-isopropyl-6-keto-3-methyl-2-[[methyl-(3-phenoxybenzyl)amino]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/C35H38N4O4/c1-24(2)39-21-25(3)32(23-38(4)22-26-10-8-13-29(20-26)42-28-11-6-5-7-12-28)43-33-30(35(39)41)14-9-15-31(33)37-34(40)27-16-18-36-19-17-27/h5-20,24-25,32H,21-23H2,1-4H3,(H,37,40)/t25-,32+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PMTGVSOLRQSCER-GOXGLGGOSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.28930571 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C35H38N4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.7 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)OC5=CC=CC=C5)C(C)C 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)OC5=CC=CC=C5)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 84 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 578.28930571 43 2 2 0 0 0 0 0 1 -1