methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate

C17H19BFNO5 — CID 75486632

IUPACmethyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(F)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C17H19BFNO5/c1-16(2)17(3,4)25-18(24-16)9-6-7-10(19)13-12(21)8-11(15(22)23-5)20-14(9)13/h6-8H,1-5H3,(H,20,21)
InChIKeyRFNHWYLCSUWYON-UHFFFAOYSA-N
MW347.15 g/mol
LogP1.75
Rot. Bonds2

About methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate

methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate (PubChem CID 75486632) has the molecular formula C17H19BFNO5 and a molecular weight of 347.15 g/mol. Its IUPAC name is methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
PubChem CID75486632
Molecular FormulaC17H19BFNO5
Molecular Weight347.15 g/mol
Exact Mass347.13
IUPAC Namemethyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1cc(=O)c2c(F)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1
InChIInChI=1S/C17H19BFNO5/c1-16(2)17(3,4)25-18(24-16)9-6-7-10(19)13-12(21)8-11(15(22)23-5)20-14(9)13/h6-8H,1-5H3,(H,20,21)
InChIKeyRFNHWYLCSUWYON-UHFFFAOYSA-N
XLogP1.75
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.15
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate (CID 75486632) is methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate is COC(=O)c1cc(=O)c2c(F)ccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1.
What is the InChIKey of methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
The InChIKey is RFNHWYLCSUWYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BFNO5/c1-16(2)17(3,4)25-18(24-16)9-6-7-10(19)13-12(21)8-11(15(22)23-5)20-14(9)13/h6-8H,1-5H3,(H,20,21).
What are the key properties of methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate?
methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate has a molecular weight of 347.15 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-fluoro-4-oxo-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-quinoline-2-carboxylate is sourced from PubChem (CID 75486632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).