56840685 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 7 7 7 7 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 14 14 14 15 16 16 17 18 18 19 19 20 20 21 22 22 23 23 24 25 25 26 26 27 21 15 7 8 11 9 10 12 13 15 18 13 16 9 28 29 10 30 31 32 33 34 35 13 36 37 14 38 39 40 41 42 17 17 19 20 21 22 23 43 24 44 25 26 45 24 46 47 27 48 27 49 50 1 2 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 1 1 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 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 5.5321 4.666 6.3981 6.3981 5.5321 4.666 5.5321 7.2641 5.5321 7.2641 6.3981 6.3981 5.5321 7.2641 4.666 3.8 3.8 6.3981 2.9061 2.9061 6.3981 7.2641 2 2 7.2641 8.1301 8.1301 4.9215 5.32 7.4762 7.8747 5.32 4.9215 7.8747 7.4762 6.6101 7.0087 6.186 5.7875 7.5741 7.801 6.9541 2.9132 2.9132 7.2641 1.4643 1.4643 7.2641 8.6671 8.6671 -4 -3.5 0.5 2.5 -2 -0.5 1 1 2 2 -0.5 3.5 -1 4 -2.5 -1 -2 -2.5 -0.4653 -2.5347 -3.5 -2 -0.9792 -2.0208 -4 -2.5 -3.5 1.1077 0.4174 0.4174 1.1077 2.5826 1.8923 1.8923 2.5826 -1.0826 -0.3923 4.0826 3.3923 3.4631 4.31 4.5369 0.1546 -3.1546 -1.38 -0.6671 -2.3329 -4.62 -2.19 -3.81 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 15 16 16 17 18 18 19 20 21 22 23 25 26 13 15 13 16 17 17 19 20 21 22 23 24 25 26 24 27 27 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 560 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07BA1000000000000000000000000000000000000003C6081000000000000814000001F00000000000C08C1980C33C083000000A802277274008200012502000988011864C808603AC0DD91942188608400C8C9C71888008E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)quinazolin-4-one IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethyl-1-piperazinyl)methyl]-3-(2-fluorophenyl)-4-quinazolinone IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)quinazolin-4-one IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)quinazolin-4-one IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazin-1-yl)methyl]-3-(2-fluorophenyl)quinazolin-4-one IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(4-ethylpiperazino)methyl]-3-(2-fluorophenyl)quinazolin-4-one InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C21H23FN4O/c1-2-24-11-13-25(14-12-24)15-20-23-18-9-5-3-7-16(18)21(27)26(20)19-10-6-4-8-17(19)22/h3-10H,2,11-15H2,1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 RLXPOIMCIQTCHX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.18558953 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C21H23FN4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4F SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCN1CCN(CC1)CC2=NC3=CC=CC=C3C(=O)N2C4=CC=CC=C4F Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 39.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 366.18558953 27 0 0 0 0 0 0 0 1 -1