2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

C21H22FN5O3 — CID 162372690

IUPAC2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5COC[C@@H](N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H22FN5O3/c1-27-9-13(8-23-27)12-2-3-15(18(28)6-12)16-4-5-20(26-25-16)30-19-7-14-10-29-11-17(24-14)21(19)22/h2-6,8-9,14,17,19,21,24,28H,7,10-11H2,1H3/t14-,17-,19+,21-/m1/s1
InChIKeyFUSNAFDOTWQJIA-BWZSVYRMSA-N
MW411.44 g/mol
LogP2.10
Rot. Bonds4

About 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol

2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (PubChem CID 162372690) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
PubChem CID162372690
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
SMILESCn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5COC[C@@H](N5)[C@H]4F)nn3)c(O)c2)cn1
InChIInChI=1S/C21H22FN5O3/c1-27-9-13(8-23-27)12-2-3-15(18(28)6-12)16-4-5-20(26-25-16)30-19-7-14-10-29-11-17(24-14)21(19)22/h2-6,8-9,14,17,19,21,24,28H,7,10-11H2,1H3/t14-,17-,19+,21-/m1/s1
InChIKeyFUSNAFDOTWQJIA-BWZSVYRMSA-N
XLogP2.10
TPSA94.32 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 ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol (CID 162372690) is 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is Cn1cc(-c2ccc(-c3ccc(O[C@H]4C[C@@H]5COC[C@@H](N5)[C@H]4F)nn3)c(O)c2)cn1.
What is the InChIKey of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
The InChIKey is FUSNAFDOTWQJIA-BWZSVYRMSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-27-9-13(8-23-27)12-2-3-15(18(28)6-12)16-4-5-20(26-25-16)30-19-7-14-10-29-11-17(24-14)21(19)22/h2-6,8-9,14,17,19,21,24,28H,7,10-11H2,1H3/t14-,17-,19+,21-/m1/s1.
What are the key properties of 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol?
2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol has a molecular weight of 411.44 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,5R,6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]oxy]pyridazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol is sourced from PubChem (CID 162372690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).