57523681 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 9 8 8 7 7 7 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 34 3 35 3 36 3 1 2 2 3 3 4 4 5 6 6 7 7 7 8 8 9 10 10 11 11 12 13 13 15 15 16 17 17 18 20 20 20 21 21 21 22 22 22 19 12 21 14 22 5 9 16 18 19 8 9 11 10 16 13 15 18 12 23 14 14 24 17 25 26 19 20 27 28 29 30 31 32 33 34 35 36 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 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 6.3118 2.866 2.866 6.358 7.2641 5.4632 5.4641 6.358 5.4641 6.3465 4.5981 3.732 4.5981 3.732 7.2067 7.2641 7.1951 5.4747 6.3233 8.0553 2 2.866 4.5981 4.5981 7.7472 7.7998 4.9414 8.3715 8.5886 7.7391 1.69 1.4631 2.31 2.866 2.246 3.486 3.8272 -0.2072 -2.2072 -2.2419 -1.728 2.3173 -0.7072 -0.1725 -1.7072 0.8274 -0.2072 -0.7072 -2.2072 -1.7072 1.3374 -0.6864 2.3373 1.3174 2.8273 2.8473 -0.7072 -3.2072 0.4128 -2.8272 1.0336 -0.3743 1.0012 2.314 3.1635 3.3806 -0.1703 -1.0172 -1.2441 -3.8272 -3.2072 -3.2072 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 4 4 5 6 6 7 7 7 8 9 10 10 11 12 13 15 17 5 9 16 18 19 8 9 11 16 13 15 18 12 14 14 17 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 373 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 0 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 00000371C07B31000000000000000000000000000000000000003C5880000000000000B1FC00001F00080000000C0CC19E0E3EC6F2081400A20334674400928C2031A22010D8203EEC980D26E2C4B19B84B02A66C819CAE807B0D0F10EA0400102000240004080020400048000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-fluoro-5-methyl-3-pyridyl)-6-methoxy-7-(tritritiomethoxy)cinnoline IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-fluoro-5-methyl-3-pyridinyl)-6-methoxy-7-(tritritiomethoxy)cinnoline IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-fluoro-5-methylpyridin-3-yl)-6-methoxy-7-(tritritiomethoxy)cinnoline IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-fluoro-5-methylpyridin-3-yl)-6-methoxy-7-(tritritiomethoxy)cinnoline IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-fluoranyl-5-methyl-pyridin-3-yl)-6-methoxy-7-(tritritiomethoxy)cinnoline IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 4-(6-fluoro-5-methyl-3-pyridyl)-6-methoxy-7-(tritritiomethoxy)cinnoline InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C16H14FN3O2/c1-9-4-10(7-18-16(9)17)12-8-19-20-13-6-15(22-3)14(21-2)5-11(12)13/h4-8H,1-3H3/i3T3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 GGRQWRSALXCWCF-FKNOOYIJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.13167761 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C16H14FN3O2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.32 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC1=CC(=CN=C1F)C2=CN=NC3=CC(=C(C=C32)OC)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 [3H]C([3H])([3H])OC1=C(C=C2C(=C1)N=NC=C2C3=CN=C(C(=C3)C)F)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 57.1 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 305.13167761 22 0 0 0 0 0 0 3 1 -1