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

C22H24FN5O2 — CID 166586738

IUPAC7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCN(c1ccc(-c2cc3c(=O)n(C)ccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H24FN5O2/c1-27-8-7-12-9-19(29)15(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
InChIKeyLPWGUQQHHYIFIY-FBRVAALWSA-N
MW409.47 g/mol
LogP2.37
Rot. Bonds3

About 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (PubChem CID 166586738) has the molecular formula C22H24FN5O2 and a molecular weight of 409.47 g/mol. Its IUPAC name is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
PubChem CID166586738
Molecular FormulaC22H24FN5O2
Molecular Weight409.47 g/mol
Exact Mass409.19
IUPAC Name7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
SMILESCN(c1ccc(-c2cc3c(=O)n(C)ccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F
InChIInChI=1S/C22H24FN5O2/c1-27-8-7-12-9-19(29)15(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
InChIKeyLPWGUQQHHYIFIY-FBRVAALWSA-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 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

7-[6-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
CID 166586688
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-methylthieno[3,2-c]pyridin-4-one
CID 166586377
6-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]quinolin-7-ol
CID 166586609
2-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586467
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 166586308
7-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-6-hydroxy-3-methylquinazolin-4-one
CID 166586623
6-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]oxy]pyridazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 167360745
4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 166586388
2-[6-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586446
2-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(6-methylpyridazin-3-yl)phenol
CID 166586492
2-[6-[[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-5-(triazol-2-yl)phenol
CID 154676909
1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile
CID 166586526

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]-methylamino]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]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one (CID 166586738) is 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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]-methylamino]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]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is CN(c1ccc(-c2cc3c(=O)n(C)ccc3cc2O)nn1)[C@@H]1C[C@H]2CC[C@H](N2)[C@@H]1F.
What is the InChIKey of 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is LPWGUQQHHYIFIY-FBRVAALWSA-N. The full InChI is InChI=1S/C22H24FN5O2/c1-27-8-7-12-9-19(29)15(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 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]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]-methylamino]pyridazin-3-yl]-6-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 7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 166586738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).