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

C24H25FN6O2 — CID 168845874

IUPAC2-[8-[(1R,2R,3S,5R)-2-fluoro-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([C@H]1C[C@H]3CCC[C@@H](N3)[C@H]1F)CCO2
InChIInChI=1S/C24H25FN6O2/c25-23-18-4-1-3-15(27-18)12-20(23)31-9-10-33-22-13-19(29-30-24(22)31)16-7-6-14(11-21(16)32)17-5-2-8-26-28-17/h2,5-8,11,13,15,18,20,23,27,32H,1,3-4,9-10,12H2/t15-,18-,20+,23-/m1/s1
InChIKeyNOFBOGXPTWDDCK-ZMUHBRSJSA-N
MW448.50 g/mol
LogP3.13
Rot. Bonds3

About 2-[8-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-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 168845874) has the molecular formula C24H25FN6O2 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[8-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol
PubChem CID168845874
Molecular FormulaC24H25FN6O2
Molecular Weight448.50 g/mol
Exact Mass448.20
IUPAC Name2-[8-[(1R,2R,3S,5R)-2-fluoro-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([C@H]1C[C@H]3CCC[C@@H](N3)[C@H]1F)CCO2
InChIInChI=1S/C24H25FN6O2/c25-23-18-4-1-3-15(27-18)12-20(23)31-9-10-33-22-13-19(29-30-24(22)31)16-7-6-14(11-21(16)32)17-5-2-8-26-28-17/h2,5-8,11,13,15,18,20,23,27,32H,1,3-4,9-10,12H2/t15-,18-,20+,23-/m1/s1
InChIKeyNOFBOGXPTWDDCK-ZMUHBRSJSA-N
XLogP3.13
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[8-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-6,7-dihydropyridazino[4,3-b][1,4]oxazin-3-yl]-5-pyridazin-3-ylphenol (CID 168845874) is 2-[8-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-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([C@H]1C[C@H]3CCC[C@@H](N3)[C@H]1F)CCO2.
What is the InChIKey of 2-[8-[(1R,2R,3S,5R)-2-fluoro-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 NOFBOGXPTWDDCK-ZMUHBRSJSA-N. The full InChI is InChI=1S/C24H25FN6O2/c25-23-18-4-1-3-15(27-18)12-20(23)31-9-10-33-22-13-19(29-30-24(22)31)16-7-6-14(11-21(16)32)17-5-2-8-26-28-17/h2,5-8,11,13,15,18,20,23,27,32H,1,3-4,9-10,12H2/t15-,18-,20+,23-/m1/s1.
What are the key properties of 2-[8-[(1R,2R,3S,5R)-2-fluoro-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-[(1R,2R,3S,5R)-2-fluoro-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 448.50 g/mol, XLogP of 3.13, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1R,2R,3S,5R)-2-fluoro-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 168845874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).