16313040 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 9 8 8 7 7 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 2 3 3 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 18 22 7 15 12 8 9 24 8 12 8 11 23 10 13 12 14 25 26 27 16 28 17 29 18 19 17 30 31 20 21 32 22 33 22 34 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 7 3 8 11 23 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 7.2641 10.7282 7.2641 4.666 4.666 5.5321 6.3981 5.5321 3.8 3.8 6.3981 4.666 2.9061 2.9061 8.1301 2 2 8.1301 8.9962 8.9962 9.8622 9.8622 6.3981 4.666 5.7781 6.3981 7.0181 2.9132 2.9132 1.4643 1.4643 8.9962 8.9962 10.3991 -2.25 -2.25 -0.25 2.25 -0.75 0.75 -0.75 -0.25 -0.25 0.75 -1.75 1.25 -0.7847 1.2847 -0.75 -0.2708 0.7708 -1.75 -0.25 -2.25 -0.75 -1.75 -0.13 -1.37 -1.75 -2.37 -1.75 -1.4046 1.9046 -0.5829 1.0829 0.37 -2.87 -0.44 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 9 10 10 13 14 15 15 16 18 19 20 21 8 9 8 12 11 10 13 12 14 16 17 18 19 17 20 21 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 459 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C07B3100001000000000000000000000000000000000306080000000000000814000001F0050000001AC1CA1980A33C682C00400A80227727404820801252204098801366CE80E263AC4FD9B8739A8E4D011D8EBD798C8008E00000000000204000000000000040800000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(2-bromo-4-fluoro-phenoxy)ethyl]-1H-quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-1H-quinazolin-4-one IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-1<I>H</I>-quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(2-bromo-4-fluorophenoxy)ethyl]-1H-quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(2-bromanyl-4-fluoranyl-phenoxy)ethyl]-1H-quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[1-(2-bromo-4-fluoro-phenoxy)ethyl]-1H-quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H12BrFN2O2/c1-9(22-14-7-6-10(18)8-12(14)17)15-19-13-5-3-2-4-11(13)16(21)20-15/h2-9H,1H3,(H,19,20,21) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GPICJXKLNWVOOS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.00662 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H12BrFN2O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.18 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=NC(=O)C2=CC=CC=C2N1)OC3=C(C=C(C=C3)F)Br SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C1=NC(=O)C2=CC=CC=C2N1)OC3=C(C=C(C=C3)F)Br Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 50.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.00662 22 1 0 1 0 0 0 0 1 -1