7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

C22H23FN4O3 — CID 167360480

IUPAC7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(O)c(-c3ccc(O[C@H]4C[C@@H]5CCC[C@H](N5)[C@H]4F)nn3)cc2c1=O
InChIInChI=1S/C22H23FN4O3/c1-27-8-7-12-9-18(28)15(11-14(12)22(27)29)16-5-6-20(26-25-16)30-19-10-13-3-2-4-17(24-13)21(19)23/h5-9,11,13,17,19,21,24,28H,2-4,10H2,1H3/t13-,17-,19-,21+/m0/s1
InChIKeySGEMQRXBLVVTLJ-ANFFJROASA-N
MW410.45 g/mol
LogP2.70
Rot. Bonds3

About 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one

7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (PubChem CID 167360480) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
PubChem CID167360480
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCn1ccc2cc(O)c(-c3ccc(O[C@H]4C[C@@H]5CCC[C@H](N5)[C@H]4F)nn3)cc2c1=O
InChIInChI=1S/C22H23FN4O3/c1-27-8-7-12-9-18(28)15(11-14(12)22(27)29)16-5-6-20(26-25-16)30-19-10-13-3-2-4-17(24-13)21(19)23/h5-9,11,13,17,19,21,24,28H,2-4,10H2,1H3/t13-,17-,19-,21+/m0/s1
InChIKeySGEMQRXBLVVTLJ-ANFFJROASA-N
XLogP2.70
TPSA89.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (CID 167360480) is 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is Cn1ccc2cc(O)c(-c3ccc(O[C@H]4C[C@@H]5CCC[C@H](N5)[C@H]4F)nn3)cc2c1=O.
What is the InChIKey of 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is SGEMQRXBLVVTLJ-ANFFJROASA-N. The full InChI is InChI=1S/C22H23FN4O3/c1-27-8-7-12-9-18(28)15(11-14(12)22(27)29)16-5-6-20(26-25-16)30-19-10-13-3-2-4-17(24-13)21(19)23/h5-9,11,13,17,19,21,24,28H,2-4,10H2,1H3/t13-,17-,19-,21+/m0/s1.
What are the key properties of 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 410.45 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[[(1S,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 167360480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).