methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate

C16H16FN3O3 — CID 25002582

IUPACmethyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIInChI=1S/C16H16FN3O3/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/h4-5,7,18H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyCTQQZSGJHOUMON-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.64
Rot. Bonds3

About methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate

methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate (PubChem CID 25002582) has the molecular formula C16H16FN3O3 and a molecular weight of 317.32 g/mol. Its IUPAC name is methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
PubChem CID25002582
Molecular FormulaC16H16FN3O3
Molecular Weight317.32 g/mol
Exact Mass317.12
IUPAC Namemethyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate
SMILESCOC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F
InChIInChI=1S/C16H16FN3O3/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/h4-5,7,18H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyCTQQZSGJHOUMON-UHFFFAOYSA-N
XLogP1.64
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate (CID 25002582) is methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate is COC(=O)c1cc(Cc2n[nH]c(=O)c3c2NCCC3)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
The InChIKey is CTQQZSGJHOUMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O3/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/h4-5,7,18H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate?
methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate has a molecular weight of 317.32 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[(5-oxo-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-8-yl)methyl]benzoate is sourced from PubChem (CID 25002582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).