68672 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 17 17 8 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 2 3 3 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 14 14 15 16 16 17 17 19 19 20 20 21 15 18 12 30 13 10 13 23 8 12 9 18 9 11 10 14 15 16 13 22 17 24 19 20 25 18 26 21 27 21 28 29 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 1 12 3 6 13 22 3 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 6.63 8.1647 2.31 3.1204 4.7188 3.7439 6.3946 4.7188 5.5006 5.5006 4.9413 3.31 3.7439 6.3946 5.8969 4.2083 7.3006 7.3006 6.1194 4.4308 5.3864 2.9801 4.8568 6.3874 3.6158 7.8364 6.7119 3.9763 5.5243 2 0.5528 -0.136 -1.1602 -2.843 -2.2836 -0.2592 -0.1255 -0.0367 -0.6602 -1.6602 0.9383 -1.1602 -2.0611 -2.1948 1.233 1.6184 -1.681 -0.6393 2.2079 2.5934 2.8881 -0.6352 -2.8881 -2.8148 1.4357 -1.993 2.3907 3.0151 3.4926 -0.6232 8 8 8 8 8 8 3 8 8 8 8 8 8 7 7 9 10 11 11 12 14 15 16 17 19 20 9 18 10 14 15 16 3 17 19 20 18 21 21 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 446 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.384 Cactvs xemistry.com 2011.09.13 2 Count Rotatable Bond 5 E_NROTBONDS 3.384 Cactvs xemistry.com 2011.09.13 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.384 Cactvs xemistry.com 2011.09.13 00000371C07330000600000000000000000000000000000000003C400000040000000001C000001E02100800000C0AE19E2630C092C81200A80325725402828020211720089820F076980A70E2C19391942008609400D8C8071080C00E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloranyl-5-(2-chlorophenyl)-3-oxidanyl-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydropyrido[3,2-e][1,4]diazepin-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H9Cl2N3O2/c15-8-4-2-1-3-7(8)11-12-9(5-6-10(16)18-12)17-13(20)14(21)19-11/h1-6,14,21H,(H,17,20) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 JEJOFYTVMFVKQA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 2.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 321.007182 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H9Cl2N3O2 Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 322.14616 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)Cl SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2N=C(C=C3)Cl)O)Cl Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 74.6 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 321.007182 21 1 0 1 0 0 0 0 1 27