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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one

C22H24F2N6O2 — CID 169299773

IUPAC4-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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one
SMILES[2H]C([2H])([2H])C([2H])([2H])n1cc(F)c2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C22H24F2N6O2/c1-3-30-10-15(23)12-7-14(18(31)8-13(12)22(30)32)21-25-9-19(27-28-21)29(2)17-6-11-4-5-16(26-11)20(17)24/h7-11,16-17,20,26,31H,3-6H2,1-2H3/t11?,16?,17-,20+/m0/s1/i1D3,3D2
InChIKeyMJLCOYNRZBVEBG-KOGSFPRRSA-N
MW447.50 g/mol
LogP2.39
Rot. Bonds5

About 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one

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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one (PubChem CID 169299773) has the molecular formula C22H24F2N6O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one.

Molecular Properties

Compound Name4-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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one
PubChem CID169299773
Molecular FormulaC22H24F2N6O2
Molecular Weight447.50 g/mol
Exact Mass447.22
IUPAC Name4-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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one
SMILES[2H]C([2H])([2H])C([2H])([2H])n1cc(F)c2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C22H24F2N6O2/c1-3-30-10-15(23)12-7-14(18(31)8-13(12)22(30)32)21-25-9-19(27-28-21)29(2)17-6-11-4-5-16(26-11)20(17)24/h7-11,16-17,20,26,31H,3-6H2,1-2H3/t11?,16?,17-,20+/m0/s1/i1D3,3D2
InChIKeyMJLCOYNRZBVEBG-KOGSFPRRSA-N
XLogP2.39
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

2-ethyl-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-hydroxyisoquinolin-1-one
CID 169299877
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-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
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
7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
CID 169299864
6-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-7-hydroxy-2-methylchromen-4-one
CID 169299817
3-ethyl-7-[6-[[(2S,3R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-6-hydroxychromen-4-one
CID 169299884
7-[6-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol
CID 169299939
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
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 167305412
2-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166579919

Frequently Asked Questions

What is the IUPAC name of 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one?
The IUPAC name of 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one (CID 169299773) is 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one.
What is the SMILES notation for 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one?
The canonical SMILES for 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one is [2H]C([2H])([2H])C([2H])([2H])n1cc(F)c2cc(-c3ncc(N(C)[C@H]4CC5CCC(N5)[C@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one?
The InChIKey is MJLCOYNRZBVEBG-KOGSFPRRSA-N. The full InChI is InChI=1S/C22H24F2N6O2/c1-3-30-10-15(23)12-7-14(18(31)8-13(12)22(30)32)21-25-9-19(27-28-21)29(2)17-6-11-4-5-16(26-11)20(17)24/h7-11,16-17,20,26,31H,3-6H2,1-2H3/t11?,16?,17-,20+/m0/s1/i1D3,3D2.
What are the key properties of 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one?
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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one has a molecular weight of 447.50 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(1,1,2,2,2-pentadeuterioethyl)isoquinolin-1-one is sourced from PubChem (CID 169299773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).