6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

C22H25FN6O2 — CID 169299907

IUPAC6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCN(c1cnc(-c2cc3ccn(C)c(=O)c3cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F
InChIInChI=1S/C22H25FN6O2/c1-22-6-4-15(25-22)19(23)16(10-22)29(3)18-11-24-20(27-26-18)14-8-12-5-7-28(2)21(31)13(12)9-17(14)30/h5,7-9,11,15-16,19,25,30H,4,6,10H2,1-3H3/t15?,16-,19+,22-/m0/s1
InChIKeyQGDVNKJLLCHUBO-HAWKMJBBSA-N
MW424.48 g/mol
LogP2.15
Rot. Bonds3

About 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one

6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (PubChem CID 169299907) has the molecular formula C22H25FN6O2 and a molecular weight of 424.48 g/mol. Its IUPAC name is 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.

Molecular Properties

Compound Name6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
PubChem CID169299907
Molecular FormulaC22H25FN6O2
Molecular Weight424.48 g/mol
Exact Mass424.20
IUPAC Name6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
SMILESCN(c1cnc(-c2cc3ccn(C)c(=O)c3cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F
InChIInChI=1S/C22H25FN6O2/c1-22-6-4-15(25-22)19(23)16(10-22)29(3)18-11-24-20(27-26-18)14-8-12-5-7-28(2)21(31)13(12)9-17(14)30/h5,7-9,11,15-16,19,25,30H,4,6,10H2,1-3H3/t15?,16-,19+,22-/m0/s1
InChIKeyQGDVNKJLLCHUBO-HAWKMJBBSA-N
XLogP2.15
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one with MolForge

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Related Compounds

6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylphthalazin-1-one
CID 169299891
7-[6-[[(1R,3R,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299794
4-[4-[6-[[(1R,3R,4S,5S)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 167369748
[(2R,3S)-2-fluoro-3-[[3-(7-methoxy-2-methyl-1-oxoisoquinolin-6-yl)-1,2,4-triazin-6-yl]-methylamino]-8-azabicyclo[3.2.1]octan-8-yl]-methylborinic acid
CID 169299814
7-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-(trideuteriomethyl)quinazolin-4-one
CID 169299760
6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
CID 169299776
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
4-fluoro-6-[6-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one
CID 169299823
4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one
CID 166580779
7-[6-[[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299879
4-fluoro-6-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-(trideuteriomethyl)phthalazin-1-one
CID 169299909
7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxy-3-methylchromen-4-one
CID 169299826

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The IUPAC name of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one (CID 169299907) is 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one.
What is the SMILES notation for 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The canonical SMILES for 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is CN(c1cnc(-c2cc3ccn(C)c(=O)c3cc2O)nn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F.
What is the InChIKey of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
The InChIKey is QGDVNKJLLCHUBO-HAWKMJBBSA-N. The full InChI is InChI=1S/C22H25FN6O2/c1-22-6-4-15(25-22)19(23)16(10-22)29(3)18-11-24-20(27-26-18)14-8-12-5-7-28(2)21(31)13(12)9-17(14)30/h5,7-9,11,15-16,19,25,30H,4,6,10H2,1-3H3/t15?,16-,19+,22-/m0/s1.
What are the key properties of 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one?
6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one has a molecular weight of 424.48 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(1S,3S,4R)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylisoquinolin-1-one is sourced from PubChem (CID 169299907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).