6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

C22H24FN5O2 — CID 166586452

IUPAC6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCN(c1ccc(-c2cc3ccn(C)c(=O)c3cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C22H24FN5O2/c1-27-8-7-12-9-15(19(29)11-14(12)22(27)30)16-5-6-20(26-25-16)28(2)18-10-13-3-4-17(24-13)21(18)23/h5-9,11,13,17-18,21,24,29H,3-4,10H2,1-2H3/t13?,17?,18-,21+/m1/s1
InChIKeyZCELWYVZHUJOKQ-ZDYZLYPZSA-N
MW409.47 g/mol
LogP2.37
Rot. Bonds3

About 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (PubChem CID 166586452) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
PubChem CID166586452
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCN(c1ccc(-c2cc3ccn(C)c(=O)c3cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F
InChIInChI=1S/C22H24FN5O2/c1-27-8-7-12-9-15(19(29)11-14(12)22(27)30)16-5-6-20(26-25-16)28(2)18-10-13-3-4-17(24-13)21(18)23/h5-9,11,13,17-18,21,24,29H,3-4,10H2,1-2H3/t13?,17?,18-,21+/m1/s1
InChIKeyZCELWYVZHUJOKQ-ZDYZLYPZSA-N
XLogP2.37
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

CID 155386572
CID 155386572
CID 155284547
CID 155284547
CID 155284564
CID 155284564
CID 155284753
CID 155284753
CID 155284815
CID 155284815
CID 155284871
CID 155284871
CID 136377171
CID 136377171
CID 136598231
CID 136598231
CID 136626072
CID 136626072
CID 136633748
CID 136633748
CID 136633749
CID 136633749
CID 137464812
CID 137464812

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (CID 166586452) is 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is CN(c1ccc(-c2cc3ccn(C)c(=O)c3cc2O)nn1)[C@@H]1CC2CCC(N2)[C@@H]1F.
What is the InChIKey of 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is ZCELWYVZHUJOKQ-ZDYZLYPZSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-27-8-7-12-9-15(19(29)11-14(12)22(27)30)16-5-6-20(26-25-16)28(2)18-10-13-3-4-17(24-13)21(18)23/h5-9,11,13,17-18,21,24,29H,3-4,10H2,1-2H3/t13?,17?,18-,21+/m1/s1.
What are the key properties of 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 409.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 166586452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).