2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol

C22H24FN7O — CID 166586731

IUPAC2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)C=C[C@H]([C@H]1F)N2C
InChIInChI=1S/C22H24FN7O/c1-22-9-8-17(29(22)3)21(23)18(11-22)28(2)20-7-6-16(26-27-20)15-5-4-14(10-19(15)31)30-12-24-25-13-30/h4-10,12-13,17-18,21,31H,11H2,1-3H3/t17-,18+,21-,22+/m1/s1
InChIKeyHFICZTXDZOEZSF-OSZJIOELSA-N
MW421.48 g/mol
LogP2.61
Rot. Bonds4

About 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol

2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol (PubChem CID 166586731) has the molecular formula C22H24FN7O and a molecular weight of 421.48 g/mol. Its IUPAC name is 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
PubChem CID166586731
Molecular FormulaC22H24FN7O
Molecular Weight421.48 g/mol
Exact Mass421.20
IUPAC Name2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol
SMILESCN(c1ccc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)C=C[C@H]([C@H]1F)N2C
InChIInChI=1S/C22H24FN7O/c1-22-9-8-17(29(22)3)21(23)18(11-22)28(2)20-7-6-16(26-27-20)15-5-4-14(10-19(15)31)30-12-24-25-13-30/h4-10,12-13,17-18,21,31H,11H2,1-3H3/t17-,18+,21-,22+/m1/s1
InChIKeyHFICZTXDZOEZSF-OSZJIOELSA-N
XLogP2.61
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
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,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
The IUPAC name of 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol (CID 166586731) is 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol.
What is the SMILES notation for 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
The canonical SMILES for 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol is CN(c1ccc(-c2ccc(-n3cnnc3)cc2O)nn1)[C@H]1C[C@]2(C)C=C[C@H]([C@H]1F)N2C.
What is the InChIKey of 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
The InChIKey is HFICZTXDZOEZSF-OSZJIOELSA-N. The full InChI is InChI=1S/C22H24FN7O/c1-22-9-8-17(29(22)3)21(23)18(11-22)28(2)20-7-6-16(26-27-20)15-5-4-14(10-19(15)31)30-12-24-25-13-30/h4-10,12-13,17-18,21,31H,11H2,1-3H3/t17-,18+,21-,22+/m1/s1.
What are the key properties of 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol?
2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol has a molecular weight of 421.48 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(1R,3S,4S,5R)-4-fluoro-1,8-dimethyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]pyridazin-3-yl]-5-(1,2,4-triazol-4-yl)phenol is sourced from PubChem (CID 166586731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).