2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol

C24H24F2N6O2 — CID 168845788

IUPAC2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol
SMILESOc1cc(-c2cccnn2)ccc1-c1cc2c(nn1)N(C1C[C@H]3CC(F)(F)C[C@H](C1)N3)CCO2
InChIInChI=1S/C24H24F2N6O2/c25-24(26)12-15-9-17(10-16(13-24)28-15)32-6-7-34-22-11-20(30-31-23(22)32)18-4-3-14(8-21(18)33)19-2-1-5-27-29-19/h1-5,8,11,15-17,28,33H,6-7,9-10,12-13H2/t15-,16-/m0/s1
InChIKeyAUEUEQSWCNJYOM-HOTGVXAUSA-N
MW466.49 g/mol
LogP3.42
Rot. Bonds3

About 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol

2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol (PubChem CID 168845788) has the molecular formula C24H24F2N6O2 and a molecular weight of 466.49 g/mol. Its IUPAC name is 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol.

Molecular Properties

Compound Name2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol
PubChem CID168845788
Molecular FormulaC24H24F2N6O2
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Name2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol
SMILESOc1cc(-c2cccnn2)ccc1-c1cc2c(nn1)N(C1C[C@H]3CC(F)(F)C[C@H](C1)N3)CCO2
InChIInChI=1S/C24H24F2N6O2/c25-24(26)12-15-9-17(10-16(13-24)28-15)32-6-7-34-22-11-20(30-31-23(22)32)18-4-3-14(8-21(18)33)19-2-1-5-27-29-19/h1-5,8,11,15-17,28,33H,6-7,9-10,12-13H2/t15-,16-/m0/s1
InChIKeyAUEUEQSWCNJYOM-HOTGVXAUSA-N
XLogP3.42
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol?
The IUPAC name of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol (CID 168845788) is 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol.
What is the SMILES notation for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol?
The canonical SMILES for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol is Oc1cc(-c2cccnn2)ccc1-c1cc2c(nn1)N(C1C[C@H]3CC(F)(F)C[C@H](C1)N3)CCO2.
What is the InChIKey of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol?
The InChIKey is AUEUEQSWCNJYOM-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H24F2N6O2/c25-24(26)12-15-9-17(10-16(13-24)28-15)32-6-7-34-22-11-20(30-31-23(22)32)18-4-3-14(8-21(18)33)19-2-1-5-27-29-19/h1-5,8,11,15-17,28,33H,6-7,9-10,12-13H2/t15-,16-/m0/s1.
What are the key properties of 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol?
2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol has a molecular weight of 466.49 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1S,5S)-7,7-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol is sourced from PubChem (CID 168845788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).