44202674 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 17 17 9 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 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 4 4 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 19 20 20 21 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 28 28 29 30 31 31 32 32 33 34 34 37 37 38 38 39 39 40 40 41 41 33 35 42 13 20 18 22 68 36 14 16 18 15 24 25 29 36 71 36 37 73 13 14 17 43 15 44 45 46 47 48 22 23 49 50 51 52 19 21 53 54 21 27 26 55 56 57 58 59 28 60 61 62 63 64 29 65 30 66 31 32 30 67 33 69 34 70 35 35 72 38 39 40 74 41 75 42 76 42 77 1 1 1 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 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 2 1 1 1 12 13 14 17 43 1 1 13 4 12 15 44 1 1 16 8 23 22 49 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 2 2 5.2692 7.8885 11.7527 12.3263 7.205 10.5943 6.3301 8.9096 8.3235 8.8282 8.0622 9.8282 7.1962 11.4603 8.4862 10.7679 10.2679 8.3885 9.3282 11.4603 12.3263 5.4641 6.3301 9.5249 7.5804 4.5981 8.7321 7.7533 3.732 4.5981 2.866 3.732 2.866 8.146 7.5599 7.7374 6.6189 6.9738 5.8553 6.0328 8.2294 7.5003 10.3462 9.6504 7.5947 6.7976 11.4603 9.0688 8.2742 7.9036 10.304 10.8712 11.2482 10.8497 12.0163 12.8633 12.6363 5.8626 5.0656 5.7101 6.3301 6.9501 10.1099 7.0002 7.2768 12.3263 3.732 5.135 9.493 3.732 8.9069 8.3208 6.5089 7.0838 5.2719 3.7342 1.7342 -5.8542 2.2494 2.0757 5.2342 -1.9487 3.2342 3.2342 -1.6414 -3.2712 3.877 3.2342 3.877 3.7342 3.7342 4.8167 2.2494 1.3834 1.3834 1.0413 4.7342 3.2342 3.7342 2.2342 0.0184 0.7262 3.2342 -0.6572 -0.301 3.7342 2.2342 3.2342 1.7342 2.2342 -2.2871 -3.917 -4.9011 -3.5786 -5.5468 -4.2243 -5.2084 4.0374 2.9722 4.2177 4.4709 4.2091 4.2091 3.1142 5.0287 5.3993 4.6046 0.7644 1.2404 5.3168 4.6265 2.6972 2.9242 3.7711 4.2091 4.2091 2.2342 1.6142 2.2342 -0.1869 0.945 -0.6977 5.8542 4.3542 1.9242 -1.8512 1.1142 -3.481 -5.1109 -2.9684 -6.157 -4.0145 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 13 16 20 20 21 26 27 28 28 29 31 32 33 34 37 37 38 39 40 41 17 15 23 21 27 26 29 30 31 32 30 33 34 35 35 38 39 40 41 42 42 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 882 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 3 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 00000371F07BB9000600000000000000000000000000000000003060C0000000000058015000001F02100800000D3EE1982E33C683C00600880225525000820800212700088A410E6E888E3632C5B79B877828EED613D8E827BAC9A09E0440006000080004088000C000100008000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2<I>S</I>,3<I>R</I>)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2<I>S</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-2-[[(3,4-dichlorophenyl)methyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidanylpropan-2-yl]-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2S,3R)-2-[[(3,4-dichlorobenzyl)-methyl-amino]methyl]-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-fluorophenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C31H35Cl2FN4O4/c1-19-15-38(20(2)18-39)30(40)14-22-13-25(36-31(41)35-24-7-5-23(34)6-8-24)9-11-28(22)42-29(19)17-37(3)16-21-4-10-26(32)27(33)12-21/h4-13,19-20,29,39H,14-18H2,1-3H3,(H2,35,36,41)/t19-,20+,29-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DWBBIMOOPOSMMP-WAPJKPAKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.2019392 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C31H35Cl2FN4O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 617.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)OC1CN(C)CC4=CC(=C(C=C4)Cl)Cl)C(C)CO SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@@H](C)CO Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 94.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.2019392 42 3 3 0 0 0 0 0 1 -1