4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one

C21H26FN5O2 — CID 161231961

IUPAC4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
SMILESCC(=O)N1CCC(NCc2cc3c(cc2F)CN(c2cn[nH]c(=O)c2C)C3)CC1
InChIInChI=1S/C21H26FN5O2/c1-13-20(10-24-25-21(13)29)27-11-16-7-15(19(22)8-17(16)12-27)9-23-18-3-5-26(6-4-18)14(2)28/h7-8,10,18,23H,3-6,9,11-12H2,1-2H3,(H,25,29)
InChIKeyUYWFPOUQSKDCJA-UHFFFAOYSA-N
MW399.47 g/mol
LogP1.84
Rot. Bonds4

About 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one

4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one (PubChem CID 161231961) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
PubChem CID161231961
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one
SMILESCC(=O)N1CCC(NCc2cc3c(cc2F)CN(c2cn[nH]c(=O)c2C)C3)CC1
InChIInChI=1S/C21H26FN5O2/c1-13-20(10-24-25-21(13)29)27-11-16-7-15(19(22)8-17(16)12-27)9-23-18-3-5-26(6-4-18)14(2)28/h7-8,10,18,23H,3-6,9,11-12H2,1-2H3,(H,25,29)
InChIKeyUYWFPOUQSKDCJA-UHFFFAOYSA-N
XLogP1.84
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
The IUPAC name of 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one (CID 161231961) is 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
The canonical SMILES for 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one is CC(=O)N1CCC(NCc2cc3c(cc2F)CN(c2cn[nH]c(=O)c2C)C3)CC1.
What is the InChIKey of 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
The InChIKey is UYWFPOUQSKDCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-13-20(10-24-25-21(13)29)27-11-16-7-15(19(22)8-17(16)12-27)9-23-18-3-5-26(6-4-18)14(2)28/h7-8,10,18,23H,3-6,9,11-12H2,1-2H3,(H,25,29).
What are the key properties of 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one?
4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one has a molecular weight of 399.47 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[(1-acetylpiperidin-4-yl)amino]methyl]-6-fluoro-1,3-dihydroisoindol-2-yl]-5-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 161231961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).