70733694 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 9 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 6 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 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 16 17 18 18 19 19 20 20 21 22 23 23 24 24 25 26 27 27 28 28 29 21 26 14 11 12 14 13 15 39 13 16 17 23 9 10 13 30 11 31 32 12 33 34 35 36 37 38 17 16 18 19 20 21 40 22 41 25 42 22 43 24 26 25 27 44 28 29 45 29 46 47 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 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 12.9371 2.9176 6.3981 7.2641 9.9652 10.77 4.666 8.9962 8.9962 8.1301 8.1301 7.2641 9.8622 6.3981 10.9371 11.4371 5.5321 11.4371 12.4371 5.5321 12.4371 12.9371 3.8 3.8 4.666 2.9061 2.9061 2 2 9.5331 9.2082 9.6067 8.5287 7.7316 7.7316 8.5287 7.0521 6.6535 9.5038 11.1271 12.7471 6.069 13.5571 4.666 2.9132 1.4643 1.4643 2.9823 -2.9823 -2.9477 -1.4477 1.041 -0.3528 -1.9477 -0.4477 -1.4477 0.0523 -1.9477 -0.4477 0.0523 -1.9477 1.2502 0.3842 -1.4477 2.1163 0.3842 -0.4477 2.1163 1.2502 -1.4477 -0.4477 0.0523 -1.9824 0.087 -1.4685 -0.4269 -0.7577 -2.0303 -1.34 0.5273 0.5273 -2.4226 -2.4226 0.1349 -0.5554 1.4551 2.6532 -0.1527 -0.1377 1.2502 0.6723 0.7069 -1.7806 -0.1148 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 7 15 15 16 17 18 19 20 21 23 23 24 24 26 27 28 13 15 13 16 17 23 16 18 19 20 21 22 25 22 24 26 25 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 599 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BA1800000000000000000000000000001600000003C7881000000000058B1FE00001F00100000000D08C19F0C31D0F7C99000A8032772740082802DA712A0099921B874D88868F2C09DB1942108689602C8C9A71888808E00000000000200200000000000040040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(6-fluoro-1H-benzimidazol-2-yl)-1-piperidyl]-(8-fluoro-2-quinolyl)methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(6-fluoro-1H-benzimidazol-2-yl)-1-piperidinyl]-(8-fluoro-2-quinolinyl)methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(6-fluoro-1<I>H</I>-benzimidazol-2-yl)piperidin-1-yl]-(8-fluoroquinolin-2-yl)methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]-(8-fluoroquinolin-2-yl)methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(6-fluoranyl-1H-benzimidazol-2-yl)piperidin-1-yl]-(8-fluoranylquinolin-2-yl)methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(6-fluoro-1H-benzimidazol-2-yl)piperidino]-(8-fluoro-2-quinolyl)methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H18F2N4O/c23-15-5-7-17-19(12-15)27-21(26-17)14-8-10-28(11-9-14)22(29)18-6-4-13-2-1-3-16(24)20(13)25-18/h1-7,12,14H,8-11H2,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LPWGZNVCCLNPQX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.14486753 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H18F2N4O Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(N2)C=C(C=C3)F)C(=O)C4=NC5=C(C=CC=C5F)C=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CN(CCC1C2=NC3=C(N2)C=C(C=C3)F)C(=O)C4=NC5=C(C=CC=C5F)C=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 61.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 392.14486753 29 0 0 0 0 0 0 0 1 -1