7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol

C22H24FN5O — CID 166586489

IUPAC7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
SMILESCN(c1ccc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C
InChIInChI=1S/C22H24FN5O/c1-27-15-3-5-18(27)22(23)19(11-15)28(2)21-6-4-17(25-26-21)16-9-14-12-24-8-7-13(14)10-20(16)29/h4,6-10,12,15,18-19,22,29H,3,5,11H2,1-2H3/t15-,18+,19-,22+/m1/s1
InChIKeyXUWWLTYIKKNZAB-LRYKZCBQSA-N
MW393.47 g/mol
LogP3.41
Rot. Bonds3

About 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol

7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol (PubChem CID 166586489) has the molecular formula C22H24FN5O and a molecular weight of 393.47 g/mol. Its IUPAC name is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol.

Molecular Properties

Compound Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
PubChem CID166586489
Molecular FormulaC22H24FN5O
Molecular Weight393.47 g/mol
Exact Mass393.20
IUPAC Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
SMILESCN(c1ccc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C
InChIInChI=1S/C22H24FN5O/c1-27-15-3-5-18(27)22(23)19(11-15)28(2)21-6-4-17(25-26-21)16-9-14-12-24-8-7-13(14)10-20(16)29/h4,6-10,12,15,18-19,22,29H,3,5,11H2,1-2H3/t15-,18+,19-,22+/m1/s1
InChIKeyXUWWLTYIKKNZAB-LRYKZCBQSA-N
XLogP3.41
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol (CID 166586489) is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol.
What is the SMILES notation for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The canonical SMILES for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol is CN(c1ccc(-c2cc3cnccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C.
What is the InChIKey of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The InChIKey is XUWWLTYIKKNZAB-LRYKZCBQSA-N. The full InChI is InChI=1S/C22H24FN5O/c1-27-15-3-5-18(27)22(23)19(11-15)28(2)21-6-4-17(25-26-21)16-9-14-12-24-8-7-13(14)10-20(16)29/h4,6-10,12,15,18-19,22,29H,3,5,11H2,1-2H3/t15-,18+,19-,22+/m1/s1.
What are the key properties of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol has a molecular weight of 393.47 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol is sourced from PubChem (CID 166586489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).