2771 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 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 2 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 22 22 22 23 23 23 21 5 11 12 22 23 24 6 7 10 9 25 26 8 13 11 14 12 27 28 15 16 29 30 31 32 17 33 18 34 19 35 20 36 18 37 24 21 38 21 39 40 41 45 42 43 44 1 1 1 1 1 1 3 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 2 6 7 10 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 9.6504 6.9939 3.84 2 6.4103 6.103 5.4641 5.4641 5.1252 7.2204 6.4103 4.8178 4.5981 4.5981 8.1332 7.1176 3.732 3.732 8.9432 7.9276 8.8404 3.5326 3.1696 2.866 6.7171 6.1257 4.511 5.1024 6.1593 6.9477 5.4319 4.8405 4.5981 4.5981 8.1969 6.5516 3.1951 9.5092 7.8638 4.1226 3.3421 2.7096 2.7539 3.6296 2.9426 1.8609 -1.2894 1.8378 -2.7894 -0.4846 0.467 -0.7894 -1.7894 0.6766 0.1018 -2.0941 1.6282 -0.2894 -2.2894 -0.3066 1.0965 -0.7894 -1.7894 0.2798 1.6828 1.2745 2.7894 1.0958 -2.2894 0.5522 1.0865 0.5913 0.057 -2.661 -2.4033 1.7134 2.2478 0.3306 -2.9094 -0.9233 1.3496 -0.4794 0.0267 2.2996 2.9799 3.3793 1.5114 0.6357 0.6801 2.5988 3 8 8 8 8 8 8 8 8 8 8 8 8 5 7 7 8 10 10 13 14 15 16 17 19 20 6 8 13 14 15 16 17 18 19 20 18 21 21 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 466 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 0 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B2100000000000000000000000000000120000000306000000000000048014000001F00000000000C44E1980E32008300040090062042000022000020000008880008088808A62280B11886300024C00108A80FB0C0F00EC0000200001000008000040000200000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-isobenzofuran-5-carbonitrile IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)phthalan-5-carbonitrile InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 WSEQXVZVJXJVFP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.2 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 324.163792 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C20H21FN2O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 324.391943 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 36.3 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 324.163792 24 1 0 1 0 0 0 0 1 1