54635155 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 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 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 18 18 19 20 21 21 21 22 22 23 24 24 24 25 25 25 26 26 27 27 28 29 31 31 32 32 33 33 34 35 35 36 34 12 24 17 23 19 20 30 13 14 19 15 20 21 28 30 64 30 31 65 12 13 16 37 15 38 39 40 17 18 41 42 43 44 45 46 47 48 49 50 51 25 22 52 53 54 23 26 27 55 56 57 58 59 60 28 61 29 62 29 63 32 33 34 66 35 67 36 36 68 69 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 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 16 13 37 2 1 12 2 15 11 38 2 1 14 7 18 17 41 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 10.6334 5 4.5 4 7.198 7.1578 3.5 5.866 8.018 8.8898 3.5 4.5 3 3 5 3 3.5 2 4.5 6.232 6.5074 6.232 5.366 4.5 5 7.142 5.35 7.1501 6.248 8.0219 8.8937 9.7616 8.0296 9.7655 8.0334 8.9014 2.88 4.19 2.525 2.525 2.69 4.8923 5.4384 2.4631 2.69 3.5369 3.6077 2.9174 2 1.38 2 6.0318 6.9051 6.9831 3.9631 4.19 5.0369 5.5369 5.31 4.4631 7.6754 4.8095 6.2456 8.5538 9.4256 10.2974 7.4915 7.4977 8.9038 5.8623 -5.0029 -0.6728 -3.2709 -1.414 2.8756 -2.4048 -2.7709 1.3723 2.869 -4.1369 -4.1369 -3.2709 -1.5388 -3.2709 -5.0029 -0.6728 -1.5388 -2.4048 -1.6728 -3.5381 -0.6728 -0.1728 -5.8689 -1.5388 -0.1659 0.8687 0.8757 1.3965 2.3723 3.869 4.3656 4.3723 5.3656 5.3723 5.8689 -4.1369 -4.6738 -2.8723 -3.6694 -2.0758 -2.6603 -3.7093 -4.6929 -5.5399 -5.3129 -0.0622 -0.4607 -0.9188 -1.5388 -2.1588 -3.9357 -4.0137 -3.1404 -5.5589 -6.4059 -6.1789 -1.8488 -1.0019 -1.2288 -0.4821 1.1725 2.0165 1.0602 2.5569 4.0536 4.0644 5.6844 6.4889 5 6 5 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 22 22 23 26 27 28 31 31 32 33 34 35 16 2 18 23 26 27 28 29 29 32 33 34 35 36 36 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 771 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 3 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-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4<I>S</I>,7<I>S</I>,8<I>R</I>)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-5-ethanoyl-8-methoxy-4,7,10-trimethyl-11-oxidanylidene-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(4S,7S,8R)-5-acetyl-11-keto-8-methoxy-4,7,10-trimethyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)urea InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H33FN4O5/c1-16-13-31(18(3)32)17(2)15-36-23-10-9-21(12-22(23)25(33)30(4)14-24(16)35-5)29-26(34)28-20-8-6-7-19(27)11-20/h6-12,16-17,24H,13-15H2,1-5H3,(H2,28,29,34)/t16-,17-,24-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QHEXRLBURPZEOV-UAVUOLJFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.24349833 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H33FN4O5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 500.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1CN(C(COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(CC1OC)C)C)C(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)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 2021.05.07 500.24349833 36 3 3 0 0 0 0 0 1 -1