44434259 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 8 7 7 6 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 2 2 2 3 3 4 4 4 4 5 6 6 7 8 8 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 20 20 22 22 23 23 24 24 25 25 26 9 6 9 29 5 7 5 9 27 28 8 7 10 11 14 15 12 30 13 31 13 19 32 16 33 17 34 18 35 18 36 37 21 21 22 23 24 38 25 39 26 40 26 41 42 2 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 1 2 1 1 1 2 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 30 31 32 33 34 35 36 37 38 39 40 41 42 3.6123 5.2107 5.2107 3.8019 4.2358 5.9926 5.9926 3.6123 4.2358 6.8865 6.8865 7.7926 7.7926 2.6235 3.9777 2 3.3542 2.3653 8.6567 10.3849 9.5208 11.2528 10.381 12.1169 11.2451 12.113 3.3172 3.3172 5.3487 6.8793 6.8793 8.3283 2.397 4.5907 1.3869 3.5807 1.9788 11.2552 9.8429 12.655 11.2427 12.6488 1.6135 1.0542 -1.1928 -0.0693 -0.9703 0.4307 -0.5693 -1.7521 0.8316 0.9653 -1.104 0.4515 -0.5901 -1.6031 -2.683 -2.3849 -3.4648 -3.3158 0.9548 1.9615 1.4582 1.4648 2.9615 1.9682 3.4648 2.9682 0.3172 -0.4559 1.6586 1.5853 -1.7239 -0.9022 -1.0259 -2.7754 -2.2925 -4.042 -3.8005 0.8448 3.2694 1.6602 4.0848 3.2802 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 8 8 10 11 12 14 15 16 17 20 20 22 23 24 25 7 10 11 14 15 12 13 13 16 17 18 18 22 23 24 25 26 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 598 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B20000000000000000000000000000000000000003060C0000400000000015000001E00100000000C0881980030C082C00000E813257254088200002102000888013074980860B2C09191942008609400C8C8071888808E08000040000000201000008000000040000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-8-(2-phenylethynyl)-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-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-phenyl-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H16N2O/c26-23-16-21(19-9-5-2-6-10-19)24-20-14-13-18(15-22(20)25-23)12-11-17-7-3-1-4-8-17/h1-10,13-15H,16H2,(H,25,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QWNFPSHQDQDJLX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.4 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.126263138 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H16N2O Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 336.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)C4=CC=CC=C4 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 2021.10.14 336.126263138 26 0 0 0 0 0 0 0 1 -1