dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate

C50H53Cs2F4N8O14+ — CID 160735644

IUPACdicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate
SMILESCC(C)(O)Cn1nc(C(=O)O)c2ccc(F)cc21.CC(C)(O)Cn1nc(C(=O)O)c2ccc(F)cc21.CC(C)=Cn1nc(C(=O)O)c2ccc(F)cc21.CC1(C)CO1.COC(=O)c1n[nH]c2cc(F)ccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/2C12H13FN2O3.C12H11FN2O2.C9H7FN2O2.C4H8O.CH2O3.2Cs/c2*1-12(2,18)6-15-9-5-7(13)3-4-8(9)10(14-15)11(16)17;1-7(2)6-15-10-5-8(13)3-4-9(10)11(14-15)12(16)17;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;1-4(2)3-5-4;2-1(3)4;;/h2*3-5,18H,6H2,1-2H3,(H,16,17);3-6H,1-2H3,(H,16,17);2-4H,1H3,(H,11,12);3H2,1-2H3;(H2,2,3,4);;/q;;;;;;2*+1/p-1
InChIKeyRUXITZKYSFCNKG-UHFFFAOYSA-M
MW1331.82 g/mol
LogP1.22
Rot. Bonds9

About dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate

dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate (PubChem CID 160735644) has the molecular formula C50H53Cs2F4N8O14+ and a molecular weight of 1331.82 g/mol. Its IUPAC name is dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate.

Molecular Properties

Compound Namedicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate
PubChem CID160735644
Molecular FormulaC50H53Cs2F4N8O14+
Molecular Weight1331.82 g/mol
Exact Mass1331.17
IUPAC Namedicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate
SMILESCC(C)(O)Cn1nc(C(=O)O)c2ccc(F)cc21.CC(C)(O)Cn1nc(C(=O)O)c2ccc(F)cc21.CC(C)=Cn1nc(C(=O)O)c2ccc(F)cc21.CC1(C)CO1.COC(=O)c1n[nH]c2cc(F)ccc12.O=C([O-])O.[Cs+].[Cs+]
InChIInChI=1S/2C12H13FN2O3.C12H11FN2O2.C9H7FN2O2.C4H8O.CH2O3.2Cs/c2*1-12(2,18)6-15-9-5-7(13)3-4-8(9)10(14-15)11(16)17;1-7(2)6-15-10-5-8(13)3-4-9(10)11(14-15)12(16)17;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;1-4(2)3-5-4;2-1(3)4;;/h2*3-5,18H,6H2,1-2H3,(H,16,17);3-6H,1-2H3,(H,16,17);2-4H,1H3,(H,11,12);3H2,1-2H3;(H2,2,3,4);;/q;;;;;;2*+1/p-1
InChIKeyRUXITZKYSFCNKG-UHFFFAOYSA-M
XLogP1.22
TPSA333.69 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001331.82
LogP ≤ 51.22
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate?
The IUPAC name of dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate (CID 160735644) is dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate.
What is the SMILES notation for dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate?
The canonical SMILES for dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate is CC(C)(O)Cn1nc(C(=O)O)c2ccc(F)cc21.CC(C)(O)Cn1nc(C(=O)O)c2ccc(F)cc21.CC(C)=Cn1nc(C(=O)O)c2ccc(F)cc21.CC1(C)CO1.COC(=O)c1n[nH]c2cc(F)ccc12.O=C([O-])O.[Cs+].[Cs+].
What is the InChIKey of dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate?
The InChIKey is RUXITZKYSFCNKG-UHFFFAOYSA-M. The full InChI is InChI=1S/2C12H13FN2O3.C12H11FN2O2.C9H7FN2O2.C4H8O.CH2O3.2Cs/c2*1-12(2,18)6-15-9-5-7(13)3-4-8(9)10(14-15)11(16)17;1-7(2)6-15-10-5-8(13)3-4-9(10)11(14-15)12(16)17;1-14-9(13)8-6-3-2-5(10)4-7(6)11-12-8;1-4(2)3-5-4;2-1(3)4;;/h2*3-5,18H,6H2,1-2H3,(H,16,17);3-6H,1-2H3,(H,16,17);2-4H,1H3,(H,11,12);3H2,1-2H3;(H2,2,3,4);;/q;;;;;;2*+1/p-1.
What are the key properties of dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate?
dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate has a molecular weight of 1331.82 g/mol, XLogP of 1.22, 9 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;2,2-dimethyloxirane;bis(6-fluoro-1-(2-hydroxy-2-methylpropyl)indazole-3-carboxylic acid);6-fluoro-1-(2-methylprop-1-enyl)indazole-3-carboxylic acid;hydrogen carbonate;methyl 6-fluoro-1H-indazole-3-carboxylate is sourced from PubChem (CID 160735644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).