53007632 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 9 8 7 7 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 2 3 3 3 4 4 5 5 6 6 6 7 7 8 8 9 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 10 7 10 22 5 9 6 8 10 20 21 9 11 13 14 12 15 23 16 24 17 25 18 26 16 27 28 19 29 19 30 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 2 1 2 1 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 2 3.8705 5.4689 5.4689 4.494 4.0601 6.2507 3.8705 6.2507 4.494 7.1447 7.1447 4.2358 2.8816 8.0507 8.0507 3.6123 2.2582 2.6235 3.5753 3.5753 5.6068 7.1375 7.1375 4.8489 2.6551 8.5865 8.5865 3.8388 1.6451 -2.8781 2.833 2.2737 0.0267 0.2492 1.1502 1.6502 -0.5326 0.6502 2.0511 2.1848 0.1155 -1.4635 -0.3836 1.671 0.6294 -2.2453 -1.1654 -2.0963 1.5367 0.7636 2.8781 2.8048 -0.5044 -1.5559 0.1936 1.9831 0.3173 -2.8225 -1.073 8 8 8 8 8 8 8 8 8 8 8 8 7 7 8 8 9 11 12 13 14 15 17 18 9 11 13 14 12 15 16 17 18 16 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C0732100000000000000000000000000000000000000306000000400000000014000001F00100000000C0881980830C082C00000A803257254008200002102000888013074980860B2C09191942008609400C8C8071888808E00000000000000200000000000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(4-fluorophenyl)-1,3-dihydro-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H11FN2O/c16-11-7-5-10(6-8-11)14-9-15(19)18-13-4-2-1-3-12(13)17-14/h1-8H,9H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GOMXTTRXBGULIA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.08554114 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H11FN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.26 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=NC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=NC2=CC=CC=C2NC1=O)C3=CC=C(C=C3)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 41.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 254.08554114 19 0 0 0 0 0 0 0 1 -1