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

C22H23FN4O4 — CID 162372701

IUPAC5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)oc1=O
InChIInChI=1S/C22H23FN4O4/c1-27-11-19(31-22(27)29)12-5-6-14(17(28)9-12)15-7-8-20(26-25-15)30-18-10-13-3-2-4-16(24-13)21(18)23/h5-9,11,13,16,18,21,24,28H,2-4,10H2,1H3/t13-,16+,18-,21+/m0/s1
InChIKeyYVABHTWBUOQBRQ-LTAMNYLTSA-N
MW426.45 g/mol
LogP2.81
Rot. Bonds4

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

5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one (PubChem CID 162372701) has the molecular formula C22H23FN4O4 and a molecular weight of 426.45 g/mol. Its IUPAC name is 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one.

Molecular Properties

Compound Name5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one
PubChem CID162372701
Molecular FormulaC22H23FN4O4
Molecular Weight426.45 g/mol
Exact Mass426.17
IUPAC Name5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)oc1=O
InChIInChI=1S/C22H23FN4O4/c1-27-11-19(31-22(27)29)12-5-6-14(17(28)9-12)15-7-8-20(26-25-15)30-18-10-13-3-2-4-16(24-13)21(18)23/h5-9,11,13,16,18,21,24,28H,2-4,10H2,1H3/t13-,16+,18-,21+/m0/s1
InChIKeyYVABHTWBUOQBRQ-LTAMNYLTSA-N
XLogP2.81
TPSA102.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one?
The IUPAC name of 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one (CID 162372701) is 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one.
What is the SMILES notation for 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one?
The canonical SMILES for 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one is Cn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)oc1=O.
What is the InChIKey of 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one?
The InChIKey is YVABHTWBUOQBRQ-LTAMNYLTSA-N. The full InChI is InChI=1S/C22H23FN4O4/c1-27-11-19(31-22(27)29)12-5-6-14(17(28)9-12)15-7-8-20(26-25-15)30-18-10-13-3-2-4-16(24-13)21(18)23/h5-9,11,13,16,18,21,24,28H,2-4,10H2,1H3/t13-,16+,18-,21+/m0/s1.
What are the key properties of 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one?
5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one has a molecular weight of 426.45 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-3-hydroxyphenyl]-3-methyl-1,3-oxazol-2-one is sourced from PubChem (CID 162372701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).