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

C23H26FN5O3 — CID 169299884

IUPAC3-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
SMILESCCc1coc2cc(-c3ncc(N(C)[C@@H]4CC5CCCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C23H26FN5O3/c1-3-12-11-32-19-9-14(18(30)8-15(19)22(12)31)23-25-10-20(27-28-23)29(2)17-7-13-5-4-6-16(26-13)21(17)24/h8-11,13,16-17,21,26,30H,3-7H2,1-2H3/t13?,16?,17-,21+/m1/s1
InChIKeyFIMPSOGBZZCUMQ-XEVUJQNBSA-N
MW439.49 g/mol
LogP2.97
Rot. Bonds4

About 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

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 (PubChem CID 169299884) has the molecular formula C23H26FN5O3 and a molecular weight of 439.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID169299884
Molecular FormulaC23H26FN5O3
Molecular Weight439.49 g/mol
Exact Mass439.20
IUPAC Name3-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
SMILESCCc1coc2cc(-c3ncc(N(C)[C@@H]4CC5CCCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C23H26FN5O3/c1-3-12-11-32-19-9-14(18(30)8-15(19)22(12)31)23-25-10-20(27-28-23)29(2)17-7-13-5-4-6-16(26-13)21(17)24/h8-11,13,16-17,21,26,30H,3-7H2,1-2H3/t13?,16?,17-,21+/m1/s1
InChIKeyFIMPSOGBZZCUMQ-XEVUJQNBSA-N
XLogP2.97
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinoxalin-6-ol
CID 169299864
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
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
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
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
6-fluoro-4-[4-[6-[[(1R,2S,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyrimidin-2-one
CID 166579904
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-[[(2R,3S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]quinolin-6-ol
CID 169299939
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1coc2cc(-c3ncc(N(C)[C@@H]4CC5CCCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is FIMPSOGBZZCUMQ-XEVUJQNBSA-N. The full InChI is InChI=1S/C23H26FN5O3/c1-3-12-11-32-19-9-14(18(30)8-15(19)22(12)31)23-25-10-20(27-28-23)29(2)17-7-13-5-4-6-16(26-13)21(17)24/h8-11,13,16-17,21,26,30H,3-7H2,1-2H3/t13?,16?,17-,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 439.49 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169299884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).