3168 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 9 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 15 15 15 17 18 18 19 20 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 16 19 7 9 11 10 14 16 16 17 42 8 29 30 10 31 32 12 33 34 12 13 35 36 37 15 38 39 17 18 19 40 41 20 21 43 23 22 44 22 45 46 24 25 26 47 27 48 28 49 28 50 1 2 2 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 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 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 9.4312 6.2619 8.8564 5.6103 4.6783 4.6783 4.6318 4.3211 6.2781 4.9889 5.9209 5.9674 6.8994 3.732 7.2101 5.2619 3.732 2.866 8.1886 2.866 2 2 8.4993 9.4778 7.8314 9.7884 8.1421 9.1206 4.6112 4.0179 3.7742 3.9385 6.825 6.6607 5.9004 5.3071 6.3815 6.92 7.5132 7.1895 6.5963 4.8709 2.866 2.866 1.4631 1.4631 9.8918 7.2247 10.3951 7.728 5.583 -4.1889 1.0366 -0.5326 -3.3842 -4.9936 -0.7388 -1.6893 -1.2769 -2.4336 0.4179 -2.2274 0.6241 -3.6889 1.5747 -4.1889 -4.6889 -3.1889 1.7809 -5.1889 -3.6889 -4.6889 2.7314 2.9376 3.4757 3.8881 4.4262 4.6324 -0.1192 -0.6515 -1.3973 -2.1772 -1.5689 -0.789 1.0376 0.5053 -2.6889 0.0045 0.5368 2.1943 1.662 -5.583 -2.5689 -5.8089 -3.3789 -4.9989 2.4761 3.3478 4.016 4.8877 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 14 14 17 18 20 21 23 23 24 25 26 27 14 16 16 17 17 18 20 21 22 22 24 25 26 27 28 28 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 615 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371E07B3100000000000000000000000000000160000000306080000000000058014000001F00100000000C0CC1980C31C083C000008802A45250008200002502000888010874C8886032C0D591942108689402C8C9A71C88808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[1-[4-(4-fluorophenyl)-4-oxo-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[1-[4-(4-fluorophenyl)-4-oxidanylidene-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 3-[1-[4-(4-fluorophenyl)-4-keto-butyl]-3,6-dihydro-2H-pyridin-4-yl]-1H-benzimidazol-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C22H22FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-11H,3,6,12-15H2,(H,24,28) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 RMEDXOLNCUSCGS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2011.09.13 3.5 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 379.169605 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C22H22FN3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 379.427383 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 52.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 379.169605 28 0 0 0 0 0 0 0 1 4