dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate

C51H39Cs2F2N7O9 — CID 159521113

IUPACdicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate
SMILESO=CO[O-].O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.OCCO.OCCOc1ccc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H18FN3O2.C23H13FN4O2.C2H6O2.CH2O3.2Cs.H/c26-22-6-2-1-4-19(22)23-14-20(18-5-3-10-28-25(18)29-23)16-7-8-24(31-13-12-30)21-15-27-11-9-17(16)21;24-20-6-2-1-4-17(20)21-12-18(16-5-3-10-26-23(16)27-21)14-7-8-22(28(29)30)19-13-25-11-9-15(14)19;3-1-2-4;2-1-4-3;;;/h1-11,14-15,30H,12-13H2;1-13H;3-4H,1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyINCCOAMDRGKMJA-UHFFFAOYSA-M
MW1197.72 g/mol
LogP2.11
Rot. Bonds10

About dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate

dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate (PubChem CID 159521113) has the molecular formula C51H39Cs2F2N7O9 and a molecular weight of 1197.72 g/mol. Its IUPAC name is dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate
PubChem CID159521113
Molecular FormulaC51H39Cs2F2N7O9
Molecular Weight1197.72 g/mol
Exact Mass1197.09
IUPAC Namedicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate
SMILESO=CO[O-].O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.OCCO.OCCOc1ccc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.[Cs+].[Cs+].[H-]
InChIInChI=1S/C25H18FN3O2.C23H13FN4O2.C2H6O2.CH2O3.2Cs.H/c26-22-6-2-1-4-19(22)23-14-20(18-5-3-10-28-25(18)29-23)16-7-8-24(31-13-12-30)21-15-27-11-9-17(16)21;24-20-6-2-1-4-17(20)21-12-18(16-5-3-10-26-23(16)27-21)14-7-8-22(28(29)30)19-13-25-11-9-15(14)19;3-1-2-4;2-1-4-3;;;/h1-11,14-15,30H,12-13H2;1-13H;3-4H,1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyINCCOAMDRGKMJA-UHFFFAOYSA-M
XLogP2.11
TPSA239.76 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.72
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate with MolForge

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Related Compounds

2-{5-[2-(2-Fluoro-phenyl)-[1,8]naphthyridin-4-yl]-isoquinolin-8-yloxy}-ethanol
CID 56592118
Dicesium;4-[2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethyl]morpholine;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;2-morpholin-4-ylethanol;oxido formate
CID 158008991
2-[1-Amino-5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-3-amine;2-(5-chloro-2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;2-(2-fluorophenyl)-4-[8-(1-methylpyrazol-4-yl)isoquinolin-5-yl]-1,8-naphthyridine
CID 158627928
5-[2-(2,5-Difluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-amine;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;1-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]-5-methoxy-2,6-naphthyridine
CID 161001017
Potassium;2-(2-fluorophenyl)-4-(8-methoxyisoquinolin-5-yl)-1,8-naphthyridine;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;methanolate
CID 161633530

Frequently Asked Questions

What is the IUPAC name of dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate?
The IUPAC name of dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate (CID 159521113) is dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate.
What is the SMILES notation for dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate?
The canonical SMILES for dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate is O=CO[O-].O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.OCCO.OCCOc1ccc(-c2cc(-c3ccccc3F)nc3ncccc23)c2ccncc12.[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate?
The InChIKey is INCCOAMDRGKMJA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18FN3O2.C23H13FN4O2.C2H6O2.CH2O3.2Cs.H/c26-22-6-2-1-4-19(22)23-14-20(18-5-3-10-28-25(18)29-23)16-7-8-24(31-13-12-30)21-15-27-11-9-17(16)21;24-20-6-2-1-4-17(20)21-12-18(16-5-3-10-26-23(16)27-21)14-7-8-22(28(29)30)19-13-25-11-9-15(14)19;3-1-2-4;2-1-4-3;;;/h1-11,14-15,30H,12-13H2;1-13H;3-4H,1-2H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate?
dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate has a molecular weight of 1197.72 g/mol, XLogP of 2.11, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;ethane-1,2-diol;2-[5-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]isoquinolin-8-yl]oxyethanol;2-(2-fluorophenyl)-4-(8-nitroisoquinolin-5-yl)-1,8-naphthyridine;hydride;oxido formate is sourced from PubChem (CID 159521113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).