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

C20H22FN7O2 — CID 169299760

IUPAC7-[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
SMILES[2H]C([2H])([2H])n1cnc2cc(-c3ncc(N(C)[C@@H]4CC5CCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C20H22FN7O2/c1-27-9-23-14-6-12(16(29)7-11(14)20(27)30)19-22-8-17(25-26-19)28(2)15-5-10-3-4-13(24-10)18(15)21/h6-10,13,15,18,24,29H,3-5H2,1-2H3/t10?,13?,15-,18+/m1/s1/i1D3
InChIKeySXJJSJGTSMMIGB-CNKISAJBSA-N
MW414.46 g/mol
LogP1.16
Rot. Bonds4

About 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

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 (PubChem CID 169299760) has the molecular formula C20H22FN7O2 and a molecular weight of 414.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID169299760
Molecular FormulaC20H22FN7O2
Molecular Weight414.46 g/mol
Exact Mass414.20
IUPAC Name7-[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
SMILES[2H]C([2H])([2H])n1cnc2cc(-c3ncc(N(C)[C@@H]4CC5CCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C20H22FN7O2/c1-27-9-23-14-6-12(16(29)7-11(14)20(27)30)19-22-8-17(25-26-19)28(2)15-5-10-3-4-13(24-10)18(15)21/h6-10,13,15,18,24,29H,3-5H2,1-2H3/t10?,13?,15-,18+/m1/s1/i1D3
InChIKeySXJJSJGTSMMIGB-CNKISAJBSA-N
XLogP1.16
TPSA109.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
CID 169299864
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
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
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
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
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-[[(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
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-[5-[[(2R,3S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]-6-hydroxy-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 177087745
5-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
CID 166580162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])n1cnc2cc(-c3ncc(N(C)[C@@H]4CC5CCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is SXJJSJGTSMMIGB-CNKISAJBSA-N. The full InChI is InChI=1S/C20H22FN7O2/c1-27-9-23-14-6-12(16(29)7-11(14)20(27)30)19-22-8-17(25-26-19)28(2)15-5-10-3-4-13(24-10)18(15)21/h6-10,13,15,18,24,29H,3-5H2,1-2H3/t10?,13?,15-,18+/m1/s1/i1D3.
What are the key properties of 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?
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 has a molecular weight of 414.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169299760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).