8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one

C23H24FN5O3 — CID 164626987

IUPAC8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
SMILESCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)CC1
InChIInChI=1S/C23H24FN5O3/c1-13(30)29-7-4-14(5-8-29)16-10-25-22(18-12-27-28-23(31)21(16)18)26-11-17-15-6-9-32-20(15)3-2-19(17)24/h2-3,10,12,14H,4-9,11H2,1H3,(H,25,26)(H,28,31)
InChIKeyXUMXPJUJQTVJDS-UHFFFAOYSA-N
MW437.48 g/mol
LogP2.73
Rot. Bonds4

About 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one

8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (PubChem CID 164626987) has the molecular formula C23H24FN5O3 and a molecular weight of 437.48 g/mol. Its IUPAC name is 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one.

Molecular Properties

Compound Name8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
PubChem CID164626987
Molecular FormulaC23H24FN5O3
Molecular Weight437.48 g/mol
Exact Mass437.19
IUPAC Name8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one
SMILESCC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)CC1
InChIInChI=1S/C23H24FN5O3/c1-13(30)29-7-4-14(5-8-29)16-10-25-22(18-12-27-28-23(31)21(16)18)26-11-17-15-6-9-32-20(15)3-2-19(17)24/h2-3,10,12,14H,4-9,11H2,1H3,(H,25,26)(H,28,31)
InChIKeyXUMXPJUJQTVJDS-UHFFFAOYSA-N
XLogP2.73
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
The IUPAC name of 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one (CID 164626987) is 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one.
What is the SMILES notation for 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
The canonical SMILES for 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one is CC(=O)N1CCC(c2cnc(NCc3c(F)ccc4c3CCO4)c3cn[nH]c(=O)c23)CC1.
What is the InChIKey of 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
The InChIKey is XUMXPJUJQTVJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN5O3/c1-13(30)29-7-4-14(5-8-29)16-10-25-22(18-12-27-28-23(31)21(16)18)26-11-17-15-6-9-32-20(15)3-2-19(17)24/h2-3,10,12,14H,4-9,11H2,1H3,(H,25,26)(H,28,31).
What are the key properties of 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one?
8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one has a molecular weight of 437.48 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-acetylpiperidin-4-yl)-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one is sourced from PubChem (CID 164626987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).