12947024 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 35 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 2 3 4 4 4 5 5 6 6 6 7 8 9 9 10 10 11 11 11 12 12 14 15 16 17 17 18 18 19 19 20 14 16 13 8 13 22 7 11 7 8 10 9 12 16 17 14 21 13 23 24 15 25 15 26 18 19 27 20 28 20 29 30 1 1 2 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 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 7.0444 5.5096 2 3.5984 2.6235 4.3802 3.5984 4.3802 3.8209 5.2742 2.1896 5.2742 2.6235 6.1803 6.1803 4.7765 3.0879 4.999 3.3104 4.266 5.267 3.7364 1.7049 1.7049 5.267 6.716 2.4954 5.5915 2.8559 4.4039 -0.136 0.5528 -2.843 -2.2836 -0.2592 -0.6602 -0.0367 -1.6602 0.9383 -0.1255 -1.1602 -2.1948 -2.0611 -0.6393 -1.681 1.233 1.6184 2.2079 2.5934 2.8881 0.4945 -2.8881 -0.7736 -1.5467 -2.8148 -1.993 1.4357 2.3907 3.0151 3.4926 8 8 8 8 8 8 8 8 8 8 8 8 6 6 8 9 9 10 12 14 16 17 18 19 8 10 12 16 17 14 15 15 18 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 415 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 00000371C0732100001000000000000000000000000000000000306000000400000000014000001F0050000001AC08C1980C30C082C00000A80325725400820000210204088800A064B80860A2C09191942008609400C8CA171080C00E00002010000200000000402000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromanyl-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-fluorophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C15H10BrFN2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZRKDDZBVSZLOFS-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 331.99605 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C15H10BrFN2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 333.15 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=C3F 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 2021.10.14 331.99605 20 0 0 0 0 0 0 0 1 10