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

C23H22F2N4O3 — CID 167360422

IUPAC4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one
SMILESO=c1cc(-c2cc(O)c(-c3ccc(O[C@H]4CC5CCCC(N5)[C@H]4F)nn3)cc2F)cc[nH]1
InChIInChI=1S/C23H22F2N4O3/c24-16-10-15(19(30)11-14(16)12-6-7-26-21(31)8-12)17-4-5-22(29-28-17)32-20-9-13-2-1-3-18(27-13)23(20)25/h4-8,10-11,13,18,20,23,27,30H,1-3,9H2,(H,26,31)/t13?,18?,20-,23+/m0/s1
InChIKeyCHMUZGFFVBCHHX-MYDGDYASSA-N
MW440.45 g/mol
LogP3.34
Rot. Bonds4

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

4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one (PubChem CID 167360422) has the molecular formula C23H22F2N4O3 and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one
PubChem CID167360422
Molecular FormulaC23H22F2N4O3
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one
SMILESO=c1cc(-c2cc(O)c(-c3ccc(O[C@H]4CC5CCCC(N5)[C@H]4F)nn3)cc2F)cc[nH]1
InChIInChI=1S/C23H22F2N4O3/c24-16-10-15(19(30)11-14(16)12-6-7-26-21(31)8-12)17-4-5-22(29-28-17)32-20-9-13-2-1-3-18(27-13)23(20)25/h4-8,10-11,13,18,20,23,27,30H,1-3,9H2,(H,26,31)/t13?,18?,20-,23+/m0/s1
InChIKeyCHMUZGFFVBCHHX-MYDGDYASSA-N
XLogP3.34
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one?
The IUPAC name of 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one (CID 167360422) is 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one?
The canonical SMILES for 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one is O=c1cc(-c2cc(O)c(-c3ccc(O[C@H]4CC5CCCC(N5)[C@H]4F)nn3)cc2F)cc[nH]1.
What is the InChIKey of 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one?
The InChIKey is CHMUZGFFVBCHHX-MYDGDYASSA-N. The full InChI is InChI=1S/C23H22F2N4O3/c24-16-10-15(19(30)11-14(16)12-6-7-26-21(31)8-12)17-4-5-22(29-28-17)32-20-9-13-2-1-3-18(27-13)23(20)25/h4-8,10-11,13,18,20,23,27,30H,1-3,9H2,(H,26,31)/t13?,18?,20-,23+/m0/s1.
What are the key properties of 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one?
4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one has a molecular weight of 440.45 g/mol, XLogP of 3.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-fluoro-4-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-hydroxyphenyl]-1H-pyridin-2-one is sourced from PubChem (CID 167360422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).