7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol

C22H23F2N5O — CID 166586418

IUPAC7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
SMILESCN(c1ccc(-c2cc3cnccc3cc2O)nn1)C1[C@@H](F)[C@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C22H23F2N5O/c1-29(22-20(23)16-3-2-4-17(26-16)21(22)24)19-6-5-15(27-28-19)14-9-13-11-25-8-7-12(13)10-18(14)30/h5-11,16-17,20-22,26,30H,2-4H2,1H3/t16-,17-,20-,21+,22?/m1/s1
InChIKeyDAJLVJCJHAXCKR-JUIKRRPHSA-N
MW411.46 g/mol
LogP3.40
Rot. Bonds3

About 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol

7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol (PubChem CID 166586418) has the molecular formula C22H23F2N5O and a molecular weight of 411.46 g/mol. Its IUPAC name is 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol.

Molecular Properties

Compound Name7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
PubChem CID166586418
Molecular FormulaC22H23F2N5O
Molecular Weight411.46 g/mol
Exact Mass411.19
IUPAC Name7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol
SMILESCN(c1ccc(-c2cc3cnccc3cc2O)nn1)C1[C@@H](F)[C@H]2CCC[C@@H](N2)[C@H]1F
InChIInChI=1S/C22H23F2N5O/c1-29(22-20(23)16-3-2-4-17(26-16)21(22)24)19-6-5-15(27-28-19)14-9-13-11-25-8-7-12(13)10-18(14)30/h5-11,16-17,20-22,26,30H,2-4H2,1H3/t16-,17-,20-,21+,22?/m1/s1
InChIKeyDAJLVJCJHAXCKR-JUIKRRPHSA-N
XLogP3.40
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-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-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The IUPAC name of 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol (CID 166586418) is 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol.
What is the SMILES notation for 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The canonical SMILES for 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol is CN(c1ccc(-c2cc3cnccc3cc2O)nn1)C1[C@@H](F)[C@H]2CCC[C@@H](N2)[C@H]1F.
What is the InChIKey of 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
The InChIKey is DAJLVJCJHAXCKR-JUIKRRPHSA-N. The full InChI is InChI=1S/C22H23F2N5O/c1-29(22-20(23)16-3-2-4-17(26-16)21(22)24)19-6-5-15(27-28-19)14-9-13-11-25-8-7-12(13)10-18(14)30/h5-11,16-17,20-22,26,30H,2-4H2,1H3/t16-,17-,20-,21+,22?/m1/s1.
What are the key properties of 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol?
7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol has a molecular weight of 411.46 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1R,2R,4S,5R)-2,4-difluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]isoquinolin-6-ol is sourced from PubChem (CID 166586418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).