100343 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 9 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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 8 9 10 11 11 12 12 12 13 13 13 15 16 16 17 17 18 18 19 15 14 8 10 21 7 14 22 9 12 7 8 9 10 13 11 20 15 16 14 23 24 25 26 27 17 18 28 19 29 19 30 31 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 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 31 2.1115 2 5.9016 3.5956 2.6106 4.3693 4.3743 5.314 3.5844 5.322 3.8021 2.1812 5.6199 2.6196 3.0656 4.7562 3.2833 4.9738 4.2374 5.5176 6.5216 3.7366 1.6946 1.6984 6.2102 5.8096 5.0297 5.2127 2.8267 5.5653 4.3723 1.3143 -2.8529 -1.1506 -2.2856 -0.2661 -0.6583 -1.6582 -0.3488 -0.0387 -1.9583 0.9373 -1.1692 0.6032 -2.068 1.6138 1.2369 2.5899 2.2129 2.8894 -2.5466 -1.1475 -2.8894 -0.785 -1.5582 0.4136 1.1935 0.7929 0.8174 3.0093 2.3986 3.4945 8 8 8 8 8 8 8 8 8 8 8 3 3 6 6 7 11 11 15 16 17 18 8 10 7 8 10 15 16 17 18 19 19 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.384 Cactvs xemistry.com 2011.09.13 398 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.384 Cactvs xemistry.com 2011.09.13 3 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 00000371C073210000000000000000000000000000016000000030000000040000000081C000001F00100000000C08C19E0C3EC092C99000A8033577540082802031122008D9A0B874980860E2C0D1D1942408609400C8C8071080C00E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-fluorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one IUPAC Name CAS-like Style 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-fluorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one IUPAC Name Preferred 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-fluorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one IUPAC Name Systematic 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-fluorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one IUPAC Name Traditional 1 2.0.2 LexiChem openeye.com 2011.09.13 5-(2-fluorophenyl)-6-methyl-3,7-dihydro-1H-pyrrolo[3,4-e][1,4]diazepin-2-one InChI Standard 1 1.0.3 InChI nist.gov 2011.09.13 InChI=1S/C14H12FN3O/c1-8-13-11(6-16-8)18-12(19)7-17-14(13)9-4-2-3-5-10(9)15/h2-6,16H,7H2,1H3,(H,18,19) InChIKey Standard 1 1.0.3 InChI nist.gov 2011.09.13 YJLHTNHNYKJEJX-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2011.09.13 1.7 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 257.09644 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 C14H12FN3O Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 257.262983 SMILES Canonical 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=CC=C3F SMILES Isomeric 1 1.7.4 OEChem openeye.com 2011.09.13 CC1=C2C(=CN1)NC(=O)CN=C2C3=CC=CC=C3F Topological Polar Surface Area 7 E_TPSA 3.384 Cactvs xemistry.com 2011.09.13 57.2 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 257.09644 19 0 0 0 0 0 0 0 1 6