3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one

C21H28FN3O2 — CID 24993179

IUPAC3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
SMILESCC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)c(F)c2)=NNC1=O
InChIInChI=1S/C21H28FN3O2/c1-21(2)13-18(23-24-20(21)26)14-6-7-19(17(22)12-14)27-16-8-10-25(11-9-16)15-4-3-5-15/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3,(H,24,26)
InChIKeyYDPKOPVWGHCUAF-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.47
Rot. Bonds4

About 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one

3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one (PubChem CID 24993179) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one.

Molecular Properties

Compound Name3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
PubChem CID24993179
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
SMILESCC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)c(F)c2)=NNC1=O
InChIInChI=1S/C21H28FN3O2/c1-21(2)13-18(23-24-20(21)26)14-6-7-19(17(22)12-14)27-16-8-10-25(11-9-16)15-4-3-5-15/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3,(H,24,26)
InChIKeyYDPKOPVWGHCUAF-UHFFFAOYSA-N
XLogP3.47
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(1-Cyclobutylpiperidin-4-yl)oxyphenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one
CID 24993178
6-{4-[3-((R)-2-Methyl-pyrrolidin-1-yl)-propoxy]-phenyl}-4,5-dihydro-2H-pyridazin-3-one
CID 24994127
3-methyl-1-[4-(3-piperidin-1-ylpropoxy)phenyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-one
CID 54753627
2-methyl-4-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-5,6,7,8-tetrahydrophthalazin-1-one
CID 56658547
5,5-dimethyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-1,4-dihydropyridazin-6-one
CID 56835090
(4R)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57396087
4-methyl-3-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 57397654
(4S)-3-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 57403054
(1S,6R)-5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 76321713
(1R,6S)-5-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 76328873
(1R,6S)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 118734875
(1S,6R)-5-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 118734876

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
The IUPAC name of 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one (CID 24993179) is 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one.
What is the SMILES notation for 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
The canonical SMILES for 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one is CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)c(F)c2)=NNC1=O.
What is the InChIKey of 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
The InChIKey is YDPKOPVWGHCUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-21(2)13-18(23-24-20(21)26)14-6-7-19(17(22)12-14)27-16-8-10-25(11-9-16)15-4-3-5-15/h6-7,12,15-16H,3-5,8-11,13H2,1-2H3,(H,24,26).
What are the key properties of 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one?
3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one has a molecular weight of 373.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-cyclobutylpiperidin-4-yl)oxy-3-fluorophenyl]-5,5-dimethyl-1,4-dihydropyridazin-6-one is sourced from PubChem (CID 24993179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).