4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

C26H29FN4O3 — CID 154598779

IUPAC4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2cc(O)c(-c3ccc(OC4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2)cc1=O
InChIInChI=1S/C26H29FN4O3/c1-25-8-4-9-26(2,30-25)15-18(14-25)34-22-6-5-20(28-29-22)24-19(27)11-17(12-21(24)32)16-7-10-31(3)23(33)13-16/h5-7,10-13,18,30,32H,4,8-9,14-15H2,1-3H3/t18?,25-,26+
InChIKeyXYFWGTOZZYSPHL-QVSSVBRDSA-N
MW464.54 g/mol
LogP4.19
Rot. Bonds4

About 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one

4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (PubChem CID 154598779) has the molecular formula C26H29FN4O3 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
PubChem CID154598779
Molecular FormulaC26H29FN4O3
Molecular Weight464.54 g/mol
Exact Mass464.22
IUPAC Name4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
SMILESCn1ccc(-c2cc(O)c(-c3ccc(OC4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2)cc1=O
InChIInChI=1S/C26H29FN4O3/c1-25-8-4-9-26(2,30-25)15-18(14-25)34-22-6-5-20(28-29-22)24-19(27)11-17(12-21(24)32)16-7-10-31(3)23(33)13-16/h5-7,10-13,18,30,32H,4,8-9,14-15H2,1-3H3/t18?,25-,26+
InChIKeyXYFWGTOZZYSPHL-QVSSVBRDSA-N
XLogP4.19
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The IUPAC name of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one (CID 154598779) is 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is Cn1ccc(-c2cc(O)c(-c3ccc(OC4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(F)c2)cc1=O.
What is the InChIKey of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
The InChIKey is XYFWGTOZZYSPHL-QVSSVBRDSA-N. The full InChI is InChI=1S/C26H29FN4O3/c1-25-8-4-9-26(2,30-25)15-18(14-25)34-22-6-5-20(28-29-22)24-19(27)11-17(12-21(24)32)16-7-10-31(3)23(33)13-16/h5-7,10-13,18,30,32H,4,8-9,14-15H2,1-3H3/t18?,25-,26+.
What are the key properties of 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one?
4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one has a molecular weight of 464.54 g/mol, XLogP of 4.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 154598779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).