57345727 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 82 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 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 1 1 1 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 22 22 23 23 24 24 25 26 26 27 27 28 29 29 30 30 32 32 33 33 34 34 35 35 36 36 37 37 38 39 39 40 40 41 41 42 42 43 9 15 14 31 35 28 10 13 14 11 17 20 21 28 68 9 10 12 44 11 45 46 47 48 49 50 51 52 18 19 53 16 16 21 22 23 54 55 56 57 58 59 60 61 62 63 64 24 25 65 26 27 25 66 67 29 69 30 70 32 31 71 31 72 33 34 36 73 37 74 39 40 38 75 38 76 77 41 78 42 79 43 80 43 81 82 1 1 2 1 1 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 8 9 12 10 44 2 1 9 1 8 11 45 1 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 82 5.5208 2.2904 10.4035 5.0327 3.673 7.4035 5.677 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 8.4035 9.9035 5.819 8.9035 10.4035 9.9035 6.7472 6.8892 7.5335 11.4035 7.8175 8.4618 8.6037 11.9035 11.9035 12.9035 12.9035 13.4035 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 7.7835 10.2135 8.5935 11.0235 6.4018 7.4455 7.9055 8.9492 9.1792 11.5935 11.5935 13.2135 13.2135 14.0235 -0.8056 0.1183 4.4484 -4.1985 1.0422 0.9843 -2.5908 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 2.7164 1.8503 -3.5806 3.5824 2.7164 3.5824 -3.9526 -4.9425 -3.3347 4.4484 -5.3144 -3.7067 -4.6966 3.5824 5.3144 3.5824 5.3144 4.4484 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 2.7164 1.3134 4.1193 2.7164 -5.3256 -2.721 -5.9282 -3.3236 -4.9272 3.0455 5.8514 3.0455 5.8514 4.4484 6 5 8 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 15 15 16 21 22 23 23 24 26 27 29 30 32 32 33 34 35 35 36 37 39 40 41 42 12 11 16 21 22 24 25 26 27 25 29 30 31 31 33 34 36 37 39 40 38 38 41 42 43 43 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 878 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371F07F38000000000000000000000000000000000000003060C1800000160000015400001E00100000000D3CE1980632C683C004008802255250008208002522000888010F6CC80E2636C4B59B873968E6F611D8E9879CD8228E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S)-5-isopropyl-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 <I>N</I>-[(2<I>S</I>,3<I>S</I>)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]benzamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 N-[(2S,3S)-5-isopropyl-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]benzamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C36H39N3O4/c1-25(2)39-22-26(3)33(24-38(4)23-27-18-20-30(21-19-27)42-29-14-9-6-10-15-29)43-34-31(36(39)41)16-11-17-32(34)37-35(40)28-12-7-5-8-13-28/h5-21,25-26,33H,22-24H2,1-4H3,(H,37,40)/t26-,33+/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RYJFLPVJDWOARW-OOOSNSGVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 6.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.29405673 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C36H39N3O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.7 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=CC=C3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)C SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=CC=C3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(C)C Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 71.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 577.29405673 43 2 2 0 0 0 0 0 1 -1