8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

C20H24FN5O2 — CID 25122972

IUPAC8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIInChI=1S/C20H24FN5O2/c1-25-7-9-26(10-8-25)20(28)15-11-13(4-5-16(15)21)12-17-18-14(3-2-6-22-18)19(27)24-23-17/h4-5,11,22H,2-3,6-10,12H2,1H3,(H,24,27)
InChIKeyXNYFTBIZCSSKCL-UHFFFAOYSA-N
MW385.44 g/mol
LogP1.25
Rot. Bonds3

About 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one

8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (PubChem CID 25122972) has the molecular formula C20H24FN5O2 and a molecular weight of 385.44 g/mol. Its IUPAC name is 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.

Molecular Properties

Compound Name8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
PubChem CID25122972
Molecular FormulaC20H24FN5O2
Molecular Weight385.44 g/mol
Exact Mass385.19
IUPAC Name8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one
SMILESCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1
InChIInChI=1S/C20H24FN5O2/c1-25-7-9-26(10-8-25)20(28)15-11-13(4-5-16(15)21)12-17-18-14(3-2-6-22-18)19(27)24-23-17/h4-5,11,22H,2-3,6-10,12H2,1H3,(H,24,27)
InChIKeyXNYFTBIZCSSKCL-UHFFFAOYSA-N
XLogP1.25
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The IUPAC name of 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one (CID 25122972) is 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one.
What is the SMILES notation for 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The canonical SMILES for 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is CN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4c3NCCC4)ccc2F)CC1.
What is the InChIKey of 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
The InChIKey is XNYFTBIZCSSKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O2/c1-25-7-9-26(10-8-25)20(28)15-11-13(4-5-16(15)21)12-17-18-14(3-2-6-22-18)19(27)24-23-17/h4-5,11,22H,2-3,6-10,12H2,1H3,(H,24,27).
What are the key properties of 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one?
8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one has a molecular weight of 385.44 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-2,3,4,6-tetrahydro-1H-pyrido[2,3-d]pyridazin-5-one is sourced from PubChem (CID 25122972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).