3822 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 51 9 8 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 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 15 15 16 16 17 19 19 20 20 21 21 22 23 23 24 24 25 25 26 26 28 28 29 27 14 17 18 11 12 13 15 17 18 18 22 45 9 10 14 30 11 31 32 12 33 34 35 36 37 38 15 39 40 16 41 42 19 20 21 23 43 24 44 22 25 26 27 46 27 47 28 48 29 49 29 50 51 1 2 2 2 1 1 1 1 1 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 1 1 1 1 2 1 1 2 2 2 1 1 1 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 51 14.1923 10.7282 4.666 6.3981 8.1301 5.5321 4.666 9.8622 8.9962 9.8622 8.1301 8.9962 7.2641 10.7282 6.3981 11.5942 4.666 5.5321 11.5942 12.4603 3.8 3.8 12.4603 13.3263 2.9061 2.9061 13.3263 2 2 9.8622 8.5976 9.3947 10.4728 10.0742 7.5196 7.9181 9.3947 8.5976 7.6626 6.8656 5.9996 6.7966 11.0573 12.4603 4.666 12.4603 13.8632 2.9132 2.9132 1.4643 1.4643 0.44 -2.56 -1.06 1.94 -0.06 0.44 1.94 -1.06 -1.56 -0.06 -1.06 0.44 0.44 -1.56 -0.06 -1.06 -0.06 1.44 -0.06 -1.56 0.44 1.44 0.44 -1.06 -0.0947 1.9747 -0.06 0.4192 1.4608 -1.68 -2.0349 -2.0349 -0.1677 0.5226 -0.9523 -1.6426 0.9149 0.9149 0.9149 0.9149 -0.5349 -0.5349 0.25 -2.18 2.56 1.06 -1.37 -0.7146 2.5946 0.1071 1.7729 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 16 16 17 19 20 21 21 22 23 24 25 26 28 17 18 18 22 19 20 21 23 24 22 25 26 27 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 627 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B31000000000000000000000000000000000000003C7881000000000000B14000001F00100000000D0CC1980C31C083C000008802A55250008200002502000888010864C888603AC0D591942188689722C8C9E71C88C08E00000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-[(4-fluorophenyl)-oxomethyl]-1-piperidinyl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1<I>H</I>-quinazoline-2,4-dione IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(4-fluorophenyl)carbonylpiperidin-1-yl]ethyl]-1H-quinazoline-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 3-[2-[4-(4-fluorobenzoyl)piperidino]ethyl]-1H-quinazoline-2,4-quinone InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 FPCCSQOGAWCVBH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.16451973 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H22FN3O3 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 69.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 395.16451973 29 0 0 0 0 0 0 0 1 -1