2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol

C21H22FN3O2 — CID 155047663

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol
SMILESCC#Cc1ccc(-c2ccc(O[C@H]3C[C@@H]4CCC[C@@H](N4)[C@H]3F)nn2)c(O)c1
InChIInChI=1S/C21H22FN3O2/c1-2-4-13-7-8-15(18(26)11-13)16-9-10-20(25-24-16)27-19-12-14-5-3-6-17(23-14)21(19)22/h7-11,14,17,19,21,23,26H,3,5-6,12H2,1H3/t14-,17+,19-,21+/m0/s1
InChIKeyXWVTWYMKTQKUTD-PJTPKWCPSA-N
MW367.42 g/mol
LogP3.22
Rot. Bonds3

About 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol

2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol (PubChem CID 155047663) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol
PubChem CID155047663
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol
SMILESCC#Cc1ccc(-c2ccc(O[C@H]3C[C@@H]4CCC[C@@H](N4)[C@H]3F)nn2)c(O)c1
InChIInChI=1S/C21H22FN3O2/c1-2-4-13-7-8-15(18(26)11-13)16-9-10-20(25-24-16)27-19-12-14-5-3-6-17(23-14)21(19)22/h7-11,14,17,19,21,23,26H,3,5-6,12H2,1H3/t14-,17+,19-,21+/m0/s1
InChIKeyXWVTWYMKTQKUTD-PJTPKWCPSA-N
XLogP3.22
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol?
The IUPAC name of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol (CID 155047663) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol.
What is the SMILES notation for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol?
The canonical SMILES for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol is CC#Cc1ccc(-c2ccc(O[C@H]3C[C@@H]4CCC[C@@H](N4)[C@H]3F)nn2)c(O)c1.
What is the InChIKey of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol?
The InChIKey is XWVTWYMKTQKUTD-PJTPKWCPSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-2-4-13-7-8-15(18(26)11-13)16-9-10-20(25-24-16)27-19-12-14-5-3-6-17(23-14)21(19)22/h7-11,14,17,19,21,23,26H,3,5-6,12H2,1H3/t14-,17+,19-,21+/m0/s1.
What are the key properties of 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol has a molecular weight of 367.42 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-prop-1-ynylphenol is sourced from PubChem (CID 155047663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).