2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol

C20H20FN7O — CID 166586797

IUPAC2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3ccnn3)cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C20H20FN7O/c1-27(17-10-12-2-5-16(23-12)20(17)21)19-7-6-15(24-25-19)14-4-3-13(11-18(14)29)28-9-8-22-26-28/h2-9,11-12,16-17,20,23,29H,10H2,1H3/t12-,16+,17-,20-/m0/s1
InChIKeyFDKOCFYGKKIKKC-RGZWXSTOSA-N
MW393.43 g/mol
LogP1.87
Rot. Bonds4

About 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol

2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol (PubChem CID 166586797) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
PubChem CID166586797
Molecular FormulaC20H20FN7O
Molecular Weight393.43 g/mol
Exact Mass393.17
IUPAC Name2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3ccnn3)cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F
InChIInChI=1S/C20H20FN7O/c1-27(17-10-12-2-5-16(23-12)20(17)21)19-7-6-15(24-25-19)14-4-3-13(11-18(14)29)28-9-8-22-26-28/h2-9,11-12,16-17,20,23,29H,10H2,1H3/t12-,16+,17-,20-/m0/s1
InChIKeyFDKOCFYGKKIKKC-RGZWXSTOSA-N
XLogP1.87
TPSA91.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The IUPAC name of 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol (CID 166586797) is 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol is CN(c1ccc(-c2ccc(-n3ccnn3)cc2O)nn1)[C@H]1C[C@@H]2C=C[C@@H](N2)[C@@H]1F.
What is the InChIKey of 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
The InChIKey is FDKOCFYGKKIKKC-RGZWXSTOSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-27(17-10-12-2-5-16(23-12)20(17)21)19-7-6-15(24-25-19)14-4-3-13(11-18(14)29)28-9-8-22-26-28/h2-9,11-12,16-17,20,23,29H,10H2,1H3/t12-,16+,17-,20-/m0/s1.
What are the key properties of 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol?
2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol has a molecular weight of 393.43 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,2S,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-1-yl)phenol is sourced from PubChem (CID 166586797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).