53609577 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 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 13 22 25 7 9 12 10 11 13 12 14 36 12 15 8 26 27 10 28 29 11 30 31 32 33 34 35 16 15 17 18 21 37 19 38 20 39 20 40 41 22 42 23 24 43 25 44 45 2 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 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 16 13 37 21 42 22 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 9.4282 12.8483 6.2619 8.4525 4.6783 4.6783 6.6958 7.6707 6.6958 8.4525 7.6707 5.2619 9.3535 3.732 3.732 10.1797 2.866 2.866 2 2 11.0807 11.9069 11.9369 12.8967 13.46 6.0913 6.6958 7.4017 8.1554 6.6958 6.0913 8.7215 9.057 8.1554 7.4017 4.8709 10.1334 2.866 2.866 1.4631 1.4631 11.127 11.4464 13.1059 14.0798 1.5273 0.1747 -0.4038 0.0962 0.4009 -1.2085 -1.3048 -1.5273 0.4972 -0.9038 0.7197 -0.4038 0.5301 0.0962 -0.9038 -0.0332 0.5962 -1.4038 0.0962 -0.9038 0.4006 -0.1627 -1.1622 -1.4426 -0.6164 -1.4427 -1.9248 -2.0859 -1.9138 1.1172 0.6351 -1.4624 -0.7658 1.1062 1.2783 0.9903 -0.6515 1.2162 -2.0238 0.4062 -1.2138 1.0189 -1.5415 -2.0263 -0.5979 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 6 14 14 15 17 18 19 22 23 24 22 25 12 14 12 15 15 17 18 19 20 20 23 24 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 498 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07BB00000000000000000000000000000016240000030000000058000005801FC00001E0010000000080CE1960631D4B7C99440A801AD72F40082882DA532A00999213E7CD88C6EB2C4FD9B963928ECD613C8E9A79800000000000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(2-furyl)prop-2-en-1-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(2-furanyl)-2-propen-1-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-1-[4-(1<I>H</I>-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(furan-2-yl)prop-2-en-1-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(furan-2-yl)prop-2-en-1-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(furan-2-yl)prop-2-en-1-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-1-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-(2-furyl)prop-2-en-1-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N4O2/c24-18(9-8-15-5-3-14-25-15)22-10-4-11-23(13-12-22)19-20-16-6-1-2-7-17(16)21-19/h1-3,5-9,14H,4,10-13H2,(H,20,21)/b9-8+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MCWXEBDXMZMANH-CMDGGOBGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.15862589 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N4O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN(C1)C(=O)C=CC2=CC=CO2)C3=NC4=CC=CC=C4N3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCN(C1)C(=O)/C=C/C2=CC=CO2)C3=NC4=CC=CC=C4N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 65.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 336.15862589 25 0 0 0 1 1 0 0 1 -1