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

C22H24F2N6O3 — CID 169299877

IUPAC2-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
SMILESCCn1cc(F)c2cc(-c3ncc(N(C)[C@H]4CC5COCC(N5)[C@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C22H24F2N6O3/c1-3-30-8-15(23)12-5-14(18(31)6-13(12)22(30)32)21-25-7-19(27-28-21)29(2)17-4-11-9-33-10-16(26-11)20(17)24/h5-8,11,16-17,20,26,31H,3-4,9-10H2,1-2H3/t11?,16?,17-,20+/m0/s1
InChIKeyALDLMIIJJGUBLM-PDYXSYSMSA-N
MW458.47 g/mol
LogP1.62
Rot. Bonds4

About 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

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 (PubChem CID 169299877) has the molecular formula C22H24F2N6O3 and a molecular weight of 458.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID169299877
Molecular FormulaC22H24F2N6O3
Molecular Weight458.47 g/mol
Exact Mass458.19
IUPAC Name2-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
SMILESCCn1cc(F)c2cc(-c3ncc(N(C)[C@H]4CC5COCC(N5)[C@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C22H24F2N6O3/c1-3-30-8-15(23)12-5-14(18(31)6-13(12)22(30)32)21-25-7-19(27-28-21)29(2)17-4-11-9-33-10-16(26-11)20(17)24/h5-8,11,16-17,20,26,31H,3-4,9-10H2,1-2H3/t11?,16?,17-,20+/m0/s1
InChIKeyALDLMIIJJGUBLM-PDYXSYSMSA-N
XLogP1.62
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-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
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
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
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-[[(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
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-[4-[5-[[(1S,5S,6S,7R)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one
CID 167368311
4-[4-[5-[[(6R,7S)-6-fluoro-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-methylamino]pyrazin-2-yl]-3-hydroxyphenyl]-1H-pyridin-2-one
CID 167367950
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCn1cc(F)c2cc(-c3ncc(N(C)[C@H]4CC5COCC(N5)[C@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is ALDLMIIJJGUBLM-PDYXSYSMSA-N. The full InChI is InChI=1S/C22H24F2N6O3/c1-3-30-8-15(23)12-5-14(18(31)6-13(12)22(30)32)21-25-7-19(27-28-21)29(2)17-4-11-9-33-10-16(26-11)20(17)24/h5-8,11,16-17,20,26,31H,3-4,9-10H2,1-2H3/t11?,16?,17-,20+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 458.47 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169299877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).