44202860 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 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 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 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 12 12 12 12 13 13 15 15 16 16 17 17 17 18 18 18 19 19 20 21 21 23 23 24 24 24 25 25 25 26 26 27 27 28 28 28 29 30 30 31 31 32 32 33 33 34 34 36 36 37 37 38 38 39 39 40 40 41 13 19 14 22 23 71 35 36 15 17 22 14 20 54 16 25 28 10 11 14 42 11 43 44 45 46 13 15 18 47 16 48 49 50 51 52 23 24 53 55 56 57 20 21 26 22 27 58 59 60 61 62 30 63 64 29 65 29 66 67 68 69 70 31 32 33 72 34 73 35 74 35 75 37 38 39 76 40 77 41 78 41 79 80 1 1 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 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 12 13 18 15 47 2 1 13 1 12 16 48 1 1 17 6 23 24 53 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 5.5208 5.0327 2.2904 2.5176 10.4035 3.673 5.677 7.4035 6.7472 7.3651 7.7371 5.5208 5.9035 5.819 4.5969 6.9035 2.9659 6.2279 4.5969 4.7488 3.673 3.2904 3.2247 2 8.4035 3.9273 2.837 6.9035 2.965 8.9035 8.4035 9.9035 8.9035 10.4035 9.9035 11.4035 11.9035 11.9035 12.9035 12.9035 13.4035 6.3755 6.9516 7.8919 8.3439 7.757 5.3998 6.2479 4.9743 4.2195 6.7958 7.4861 2.8055 6.1645 6.6663 6.6663 5.7895 3.7867 3.5804 1.8395 1.4011 2.1605 8.2958 8.9861 4.0106 2.267 7.4404 6.5935 6.3665 2.4716 2.6781 7.7835 10.2135 8.5935 11.0235 11.5935 11.5935 13.2135 13.2135 14.0235 -1.0934 -4.4863 -0.1695 3.1345 4.1606 0.7544 -2.8785 0.6965 -4.2404 -5.0266 -4.0984 0.7544 -0.1695 -3.8684 1.1371 -0.1695 1.4615 1.4615 -1.4761 -2.5066 -1.0934 -0.1695 2.4274 1.2027 0.6965 -3.147 -1.7147 1.5626 -2.7484 1.5626 2.4286 1.5626 3.2946 2.4286 3.2946 4.1606 5.0266 3.2946 5.0266 3.2946 4.1606 -4.7366 -5.4886 -5.3537 -4.2256 -3.4787 1.3625 -0.685 1.6289 1.6289 -0.7801 -0.3816 0.8626 -2.4954 1.0231 1.8999 1.8999 2.1654 2.9353 1.8015 1.0422 0.6038 0.0859 0.4845 -3.7614 -1.4708 1.8726 2.0995 1.2526 -3.1239 3.7334 2.4286 1.0256 3.8315 2.4286 5.5636 2.7577 5.5636 2.7577 4.1606 6 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 13 17 19 19 20 21 26 27 30 30 31 32 33 34 36 36 37 38 39 40 18 16 24 20 21 26 27 29 29 31 32 33 34 35 35 37 38 39 40 41 41 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 854 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07F38000000000000000000000018000000000000003060C0000000160000015000001E00100800000D3CE1980632C683C006008802255250008208002522000888010F6CC80E3636C4B59B877968E6F611D8E9879CD8228E20000040000810004000008000102000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(2<I>S</I>,3<I>S</I>)-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(2S,3S)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]cyclopropanecarboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C33H39N3O5/c1-22-18-36(23(2)21-37)33(39)28-10-7-11-29(34-32(38)25-14-15-25)31(28)41-30(22)20-35(3)19-24-12-16-27(17-13-24)40-26-8-5-4-6-9-26/h4-13,16-17,22-23,25,30,37H,14-15,18-21H2,1-3H3,(H,34,38)/t22-,23+,30+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GHLGUBAWDNIZDR-DDFCPOBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.28897135 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C33H39N3O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3CC3)OC1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)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)C3CC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 557.28897135 41 3 3 0 0 0 0 0 1 -1