2441 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 35 8 7 7 7 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 3 3 4 4 5 5 6 6 6 7 8 9 9 10 10 10 11 12 12 14 15 16 16 17 17 18 18 19 14 13 7 13 20 8 10 11 18 7 8 9 12 11 14 21 13 22 23 16 15 24 15 25 17 26 19 27 19 28 29 1 2 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 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 7.0444 2 3.5984 2.6235 3.0879 4.3802 4.3802 3.5984 5.2742 2.1896 3.8209 5.2742 2.6235 6.1803 6.1803 4.7765 4.999 3.3104 4.266 3.7364 5.267 1.7049 1.7049 5.267 6.716 5.231 5.5915 2.8559 4.4039 -0.136 -2.843 -2.2836 -0.2592 1.6184 -0.6602 -1.6602 -0.0367 -0.1255 -1.1602 0.9383 -2.1948 -2.0611 -0.6393 -1.681 1.233 2.2079 2.5934 2.8881 -2.8881 0.4945 -0.7736 -1.5467 -2.8148 -1.993 0.8113 2.3907 3.0151 3.4926 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 6 7 9 11 12 14 16 17 18 11 18 7 9 12 14 16 15 15 17 19 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 385 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 00000371C07320000010000000000000000000000000000000003C400000040000000001C000001E0050000001AC08C19E043CC092C81000A8033577540082802031022408D820B864B80860E2C09191942008609400C8CA171080C00E00002010000200000000402000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 7-bromo-5-(2-pyridyl)-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-pyridinyl)-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-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-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-pyridyl)-1,3-dihydro-1,4-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C14H10BrN3O/c15-9-4-5-11-10(7-9)14(17-8-13(19)18-11)12-3-1-2-6-16-12/h1-7H,8H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 VMIYHDSEFNYJSL-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.00072 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C14H10BrN3O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 316.15 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=N3 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=N3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.00072 19 0 0 0 0 0 0 0 1 -1