7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

C21H21FN4O3 — CID 162372805

IUPAC7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(O)c(-c3ccc(O[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)cc2c1=O
InChIInChI=1S/C21H21FN4O3/c1-26-7-6-11-8-17(27)14(10-13(11)21(26)28)15-4-5-19(25-24-15)29-18-9-12-2-3-16(23-12)20(18)22/h4-8,10,12,16,18,20,23,27H,2-3,9H2,1H3/t12-,16+,18-,20+/m1/s1
InChIKeyWUHJKSNEMBYTRL-MINVPOHDSA-N
MW396.42 g/mol
LogP2.31
Rot. Bonds3

About 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (PubChem CID 162372805) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
PubChem CID162372805
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(O)c(-c3ccc(O[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)cc2c1=O
InChIInChI=1S/C21H21FN4O3/c1-26-7-6-11-8-17(27)14(10-13(11)21(26)28)15-4-5-19(25-24-15)29-18-9-12-2-3-16(23-12)20(18)22/h4-8,10,12,16,18,20,23,27H,2-3,9H2,1H3/t12-,16+,18-,20+/m1/s1
InChIKeyWUHJKSNEMBYTRL-MINVPOHDSA-N
XLogP2.31
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

CID 118454727
CID 118454727
CID 118454729
CID 118454729
CID 118465302
CID 118465302
CID 118465303
CID 118465303
CID 118465557
CID 118465557
CID 123162243
CID 123162243
CID 123438484
CID 123438484
CID 155047695
CID 155047695
CID 162372692
CID 162372692
CID 162372699
CID 162372699
CID 162372711
CID 162372711
CID 162372715
CID 162372715

Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (CID 162372805) is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is Cn1ccc2cc(O)c(-c3ccc(O[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)cc2c1=O.
What is the InChIKey of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is WUHJKSNEMBYTRL-MINVPOHDSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26-7-6-11-8-17(27)14(10-13(11)21(26)28)15-4-5-19(25-24-15)29-18-9-12-2-3-16(23-12)20(18)22/h4-8,10,12,16,18,20,23,27H,2-3,9H2,1H3/t12-,16+,18-,20+/m1/s1.
What are the key properties of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 396.42 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 162372805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).