60336243 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 8 8 8 8 7 7 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 3 -1 6 1 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 16 17 17 18 19 19 20 20 20 21 21 22 22 23 23 23 24 24 25 25 13 17 14 6 6 7 11 14 26 8 13 27 9 28 29 10 30 31 12 32 33 12 34 35 36 37 15 16 18 38 19 39 40 18 20 41 21 22 23 42 43 24 44 25 45 46 47 48 26 49 26 50 1 1 2 1 2 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 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 7 5 8 13 27 3 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 4.1701 4.942 7.5401 5.808 5.808 6.6741 4.9071 4.6846 5.308 6.308 6.709 6.9315 4.1252 5.808 3.1613 6.6741 3.2339 2.6104 6.6741 2.9678 7.5401 5.808 2 7.5401 5.808 6.6741 4.3219 4.298 4.1259 5.446 4.7494 6.8666 6.1701 6.847 7.329 7.4901 7.3181 2.9434 7.2846 6.8861 1.991 3.0173 3.585 8.077 5.2711 1.844 1.3999 2.156 8.077 5.2711 0.7161 0.4047 -4.0953 -4.0953 1.9047 -3.5953 2.3386 3.3135 4.0953 4.0953 2.3386 3.3135 1.7151 0.9047 1.9811 0.4047 0.3647 1.1465 -0.5953 -0.5993 -1.0953 -1.0953 -0.8508 -2.0953 -2.0953 -2.5953 2.5433 3.7982 3.0445 4.6998 4.3643 4.3643 4.6998 1.7341 2.3386 3.0445 3.7982 2.5616 0.297 0.9873 1.1187 -1.2173 -0.6579 -0.7853 -0.7853 -0.2508 -1.0068 -1.4509 -2.4053 -2.4053 8 8 3 8 8 8 8 8 8 8 8 8 1 1 7 13 15 17 19 19 21 22 24 25 13 17 13 15 18 18 21 22 24 25 26 26 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 485 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 0 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 00000371E07B380000000000000000000000000000012000000030000000058000000001C000001E00040000000C2CC1980432C4831044408902A55253008208002422002888018E6CCA0E263284B5BB873928E4C61198E98798D9A39E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-ethyl-2-furyl)azepan-1-yl]-2-(4-nitrophenyl)ethanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-ethyl-2-furanyl)-1-azepanyl]-2-(4-nitrophenyl)ethanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)ethanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)ethanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-ethylfuran-2-yl)azepan-1-yl]-2-(4-nitrophenyl)ethanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-(5-ethyl-2-furyl)azepan-1-yl]-2-(4-nitrophenyl)ethanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H24N2O4/c1-2-17-11-12-19(26-17)18-6-4-3-5-13-21(18)20(23)14-15-7-9-16(10-8-15)22(24)25/h7-12,18H,2-6,13-14H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPZFWUYQLWJNEP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.17360725 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H24N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(O1)C2CCCCCN2C(=O)CC3=CC=C(C=C3)[N+](=O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=CC=C(O1)C2CCCCCN2C(=O)CC3=CC=C(C=C3)[N+](=O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 79.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 356.17360725 26 1 0 1 0 0 0 0 1 -1