54704915 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 8 8 7 7 7 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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 12 13 14 15 16 16 17 17 18 20 20 20 21 21 22 22 23 24 24 25 14 36 13 19 7 8 13 19 20 35 23 25 11 12 9 26 27 10 28 29 11 30 31 16 14 17 15 15 19 18 32 18 33 34 21 37 38 22 23 24 39 40 25 41 42 1 1 2 2 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 2 1 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 3.732 7.1962 6.3301 6.3301 4.5981 2 5.4641 7.1896 7.203 6.3573 5.4802 4.5981 6.3301 4.5981 5.4641 4.5821 3.6881 3.68 5.4641 4.5981 3.732 3.732 2.866 2.866 2 7.8012 7.3985 7.4277 7.8116 5.9751 6.7698 4.5845 3.1548 3.1419 4.0611 3.1951 5.2087 4.8101 4.269 2.866 2.866 1.4631 -0.4654 -0.4654 1.0346 -1.9654 1.0346 2.5346 -2.4654 -2.4601 -3.4518 -3.9696 -3.5069 -1.9654 -0.9654 -0.9654 -0.4654 -4.0346 -2.4722 -3.5138 0.5346 2.0346 2.5346 3.5346 2.0346 4.0346 3.5346 -2.562 -1.8764 -4.0296 -3.3333 -4.4579 -4.4324 -4.6546 -2.156 -3.8217 0.7246 -0.7754 1.927 2.6172 3.8446 1.4146 4.6546 3.8446 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 6 6 7 7 11 12 12 13 14 16 17 21 21 22 24 7 13 23 25 11 12 16 14 17 15 15 18 18 22 23 24 25 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 589 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B30000000000000000000000000000000000000003C5881000000000000B1C000001E00100800000C0CC19A043CC093C81200A8023577540082802031222008D8A1386CD80826EAC8D19184700866C601C8D90790C0E00E00000200000200000000040000040000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-N-(3-pyridylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-N-(3-pyridinylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-<I>N</I>-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.0<SUP>5,13</SUP>]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-oxo-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-oxidanyl-2-oxidanylidene-N-(pyridin-3-ylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-hydroxy-2-keto-N-(3-pyridylmethyl)-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C19H17N3O3/c23-17-14-7-1-5-13-6-3-9-22(16(13)14)19(25)15(17)18(24)21-11-12-4-2-8-20-10-12/h1-2,4-5,7-8,10,23H,3,6,9,11H2,(H,21,24) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 XTSVHDLYQSVKLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.12699141 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C19H17N3O3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.4 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CN=CC=C4)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1CC2=C3C(=CC=C2)C(=C(C(=O)N3C1)C(=O)NCC4=CN=CC=C4)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 82.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 335.12699141 25 0 0 0 0 0 0 0 1 -1