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

C21H22FN5O3 — CID 162372715

IUPAC2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol
SMILESCc1nnc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)o1
InChIInChI=1S/C21H22FN5O3/c1-11-24-27-21(29-11)12-5-6-14(17(28)9-12)15-7-8-19(26-25-15)30-18-10-13-3-2-4-16(23-13)20(18)22/h5-9,13,16,18,20,23,28H,2-4,10H2,1H3/t13-,16+,18-,20+/m0/s1
InChIKeyFEACPKBHQYCXDK-DKQPGVRISA-N
MW411.44 g/mol
LogP3.21
Rot. Bonds4

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

2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol (PubChem CID 162372715) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol
PubChem CID162372715
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol
SMILESCc1nnc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)o1
InChIInChI=1S/C21H22FN5O3/c1-11-24-27-21(29-11)12-5-6-14(17(28)9-12)15-7-8-19(26-25-15)30-18-10-13-3-2-4-16(23-13)20(18)22/h5-9,13,16,18,20,23,28H,2-4,10H2,1H3/t13-,16+,18-,20+/m0/s1
InChIKeyFEACPKBHQYCXDK-DKQPGVRISA-N
XLogP3.21
TPSA106.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol 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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol?
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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol (CID 162372715) is 2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol.
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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol?
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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol is Cc1nnc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5CCC[C@@H](N5)[C@H]4F)nn3)c(O)c2)o1.
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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol?
The InChIKey is FEACPKBHQYCXDK-DKQPGVRISA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-11-24-27-21(29-11)12-5-6-14(17(28)9-12)15-7-8-19(26-25-15)30-18-10-13-3-2-4-16(23-13)20(18)22/h5-9,13,16,18,20,23,28H,2-4,10H2,1H3/t13-,16+,18-,20+/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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol?
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenol has a molecular weight of 411.44 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 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-(5-methyl-1,3,4-oxadiazol-2-yl)phenol is sourced from PubChem (CID 162372715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).