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

C22H24FN5O3 — CID 169299826

IUPAC7-[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
SMILESCc1coc2cc(-c3ncc(N(C)[C@@H]4CC5CCCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C22H24FN5O3/c1-11-10-31-18-8-13(17(29)7-14(18)21(11)30)22-24-9-19(26-27-22)28(2)16-6-12-4-3-5-15(25-12)20(16)23/h7-10,12,15-16,20,25,29H,3-6H2,1-2H3/t12?,15?,16-,20+/m1/s1
InChIKeyZDYKXIWACXPDNI-RMNZBJRHSA-N
MW425.46 g/mol
LogP2.72
Rot. Bonds3

About 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

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 (PubChem CID 169299826) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[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
PubChem CID169299826
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name7-[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
SMILESCc1coc2cc(-c3ncc(N(C)[C@@H]4CC5CCCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O
InChIInChI=1S/C22H24FN5O3/c1-11-10-31-18-8-13(17(29)7-14(18)21(11)30)22-24-9-19(26-27-22)28(2)16-6-12-4-3-5-15(25-12)20(16)23/h7-10,12,15-16,20,25,29H,3-6H2,1-2H3/t12?,15?,16-,20+/m1/s1
InChIKeyZDYKXIWACXPDNI-RMNZBJRHSA-N
XLogP2.72
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1coc2cc(-c3ncc(N(C)[C@@H]4CC5CCCC(N5)[C@@H]4F)nn3)c(O)cc2c1=O.
What is the InChIKey of 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?
The InChIKey is ZDYKXIWACXPDNI-RMNZBJRHSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-11-10-31-18-8-13(17(29)7-14(18)21(11)30)22-24-9-19(26-27-22)28(2)16-6-12-4-3-5-15(25-12)20(16)23/h7-10,12,15-16,20,25,29H,3-6H2,1-2H3/t12?,15?,16-,20+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 425.46 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169299826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).