54635594 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 9 8 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 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 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 19 19 19 20 20 20 21 22 22 22 23 23 24 25 25 25 26 26 26 27 27 28 28 29 30 32 32 33 33 34 34 35 36 36 37 35 12 25 17 24 18 21 31 13 14 18 15 21 22 29 31 67 31 32 68 12 13 16 38 15 39 40 41 17 19 42 43 44 45 46 47 48 49 20 50 51 52 26 53 54 23 55 56 57 24 27 28 58 59 60 61 62 63 29 64 30 65 30 66 33 34 35 69 36 70 37 37 71 72 1 1 1 1 1 2 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 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 11 12 13 16 38 1 1 12 2 15 11 39 2 1 14 7 17 19 42 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 12.315 5.4154 6.1815 2.5176 8.6033 8.8393 4.1907 7.9545 9.6996 10.5714 5.8637 6.1225 4.8978 4.4495 7.0884 6.7297 5.3155 3.2247 3.6561 2.9659 7.9136 8.772 7.9136 7.0476 5.6742 2 8.8236 7.0315 8.8316 7.9295 9.7034 10.5752 11.4432 9.7111 11.447 9.715 10.5829 5.6264 5.5236 4.3899 5.1598 3.8624 6.7784 7.5268 7.0397 7.2667 6.4197 5.714 4.917 4.0336 3.1643 3.2787 3.02 3.5836 8.4149 9.2788 9.129 5.0754 5.8347 6.2731 1.8395 1.4011 2.1605 9.3569 6.491 7.9272 10.2353 11.1071 11.9789 9.173 9.1792 10.5853 5.2908 -4.3315 -1.2443 -1.7619 -1.5202 2.3042 -2.2102 -3.3832 0.8008 2.2975 -2.6585 -3.6244 -2.9173 -1.2443 -3.8832 -2.1585 -0.7443 -2.469 -0.6355 -3.435 -2.2443 -3.9592 -1.2443 -0.7443 -5.2975 -3.6938 -0.7374 0.2972 0.3042 0.825 1.8008 3.2975 3.7941 3.8008 4.7941 4.8008 5.2975 -2.0857 -3.464 -3.2729 -3.4792 -1.4436 -4.4202 -4.3216 -2.6954 -1.8485 -1.6216 -0.2693 -0.2693 -0.1436 -0.2581 -1.1274 -4.0526 -3.489 -4.466 -4.3163 -3.4524 -5.4579 -5.8963 -5.137 -3.0949 -3.8542 -4.2926 -1.0536 0.601 1.445 0.4888 1.9854 3.4821 3.4929 5.1129 5.9174 5 6 6 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 23 23 24 27 28 29 32 32 33 34 35 36 16 2 19 24 27 28 29 30 30 33 34 35 36 37 37 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 786 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07BB900000000000000000000000000000000000000306000000000000000014000001F00100000000D3CE1980E33C683C004008802255250008208002522000888010E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-fluorophenyl)-3-[(4<I>R</I>,7<I>R</I>,8<I>R</I>)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-fluorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-5-propanoyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(3-fluorophenyl)-3-[(4R,7R,8R)-11-keto-8-methoxy-4,7,10-trimethyl-5-propionyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C27H35FN4O5/c1-6-25(33)32-14-17(2)24(36-5)15-31(4)26(34)22-13-21(10-11-23(22)37-16-18(32)3)30-27(35)29-20-9-7-8-19(28)12-20/h7-13,17-18,24H,6,14-16H2,1-5H3,(H2,29,30,35)/t17-,18-,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NFPCXQDBUNBNEO-GGUMNFRJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.25914839 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H35FN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1CC(C(CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OCC1C)C)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 100 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 514.25914839 37 3 3 0 0 0 0 0 1 -1