methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate

C16H12FN3O3 — CID 69044484

IUPACmethyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F
InChIInChI=1S/C16H12FN3O3/c1-23-16(22)11-7-9(4-5-12(11)17)8-13-14-10(3-2-6-18-14)15(21)20-19-13/h2-7H,8H2,1H3,(H,20,21)
InChIKeyNIEXBIJYAVPZBT-UHFFFAOYSA-N
MW313.29 g/mol
LogP1.83
Rot. Bonds3

About methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate

methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate (PubChem CID 69044484) has the molecular formula C16H12FN3O3 and a molecular weight of 313.29 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
PubChem CID69044484
Molecular FormulaC16H12FN3O3
Molecular Weight313.29 g/mol
Exact Mass313.09
IUPAC Namemethyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F
InChIInChI=1S/C16H12FN3O3/c1-23-16(22)11-7-9(4-5-12(11)17)8-13-14-10(3-2-6-18-14)15(21)20-19-13/h2-7H,8H2,1H3,(H,20,21)
InChIKeyNIEXBIJYAVPZBT-UHFFFAOYSA-N
XLogP1.83
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate (CID 69044484) is methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate is COC(=O)c1cc(Cc2n[nH]c(=O)c3cccnc23)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
The InChIKey is NIEXBIJYAVPZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O3/c1-23-16(22)11-7-9(4-5-12(11)17)8-13-14-10(3-2-6-18-14)15(21)20-19-13/h2-7H,8H2,1H3,(H,20,21).
What are the key properties of methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate has a molecular weight of 313.29 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(5-oxo-6H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate is sourced from PubChem (CID 69044484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).