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

C21H21FN4O3 — CID 162372808

IUPAC6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3ccc(O[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C21H21FN4O3/c1-26-7-6-11-8-14(17(27)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
InChIKeyOPMBPEAKWJZZPA-MINVPOHDSA-N
MW396.42 g/mol
LogP2.31
Rot. Bonds3

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

6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (PubChem CID 162372808) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
PubChem CID162372808
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(-c3ccc(O[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C21H21FN4O3/c1-26-7-6-11-8-14(17(27)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
InChIKeyOPMBPEAKWJZZPA-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 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (CID 162372808) is 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is Cn1ccc2cc(-c3ccc(O[C@@H]4C[C@H]5CC[C@H](N5)[C@@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is OPMBPEAKWJZZPA-MINVPOHDSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-26-7-6-11-8-14(17(27)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 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-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 6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 162372808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).