6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol

C21H23FN6O — CID 167305162

IUPAC6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESCC1CC2C[C@H](N(C)c3cnc(-c4cc5ccncc5cc4O)nn3)[C@@H](F)C1N2
InChIInChI=1S/C21H23FN6O/c1-11-5-14-8-16(19(22)20(11)25-14)28(2)18-10-24-21(27-26-18)15-6-12-3-4-23-9-13(12)7-17(15)29/h3-4,6-7,9-11,14,16,19-20,25,29H,5,8H2,1-2H3/t11?,14?,16-,19+,20?/m0/s1
InChIKeyUPYCAVRRYNXNQL-JADOAJLNSA-N
MW394.45 g/mol
LogP2.71
Rot. Bonds3

About 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol

6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol (PubChem CID 167305162) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol.

Molecular Properties

Compound Name6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
PubChem CID167305162
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
SMILESCC1CC2C[C@H](N(C)c3cnc(-c4cc5ccncc5cc4O)nn3)[C@@H](F)C1N2
InChIInChI=1S/C21H23FN6O/c1-11-5-14-8-16(19(22)20(11)25-14)28(2)18-10-24-21(27-26-18)15-6-12-3-4-23-9-13(12)7-17(15)29/h3-4,6-7,9-11,14,16,19-20,25,29H,5,8H2,1-2H3/t11?,14?,16-,19+,20?/m0/s1
InChIKeyUPYCAVRRYNXNQL-JADOAJLNSA-N
XLogP2.71
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol with MolForge

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Related Compounds

6-[6-[[(1R,2R,3R,5S)-2-fluoro-1,5-dimethyl-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 167305307
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-[5-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]pyrazin-2-yl]isoquinolin-7-ol
CID 154677080
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-[3-[[(1S,2R,3R,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777782
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
2-[6-[[(2R,3R,6S)-2,6-difluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-imidazol-1-ylphenol
CID 166580242
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
6-[6-[1-[(1S,2S,3S,5R)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]ethenyl]-1,2,4-triazin-3-yl]isoquinolin-7-ol
CID 166580559
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-[3-[[(1R,2R,3S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]-methylamino]-1,2,4-triazin-6-yl]isoquinolin-7-ol
CID 162777709
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 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The IUPAC name of 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol (CID 167305162) is 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol.
What is the SMILES notation for 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The canonical SMILES for 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol is CC1CC2C[C@H](N(C)c3cnc(-c4cc5ccncc5cc4O)nn3)[C@@H](F)C1N2.
What is the InChIKey of 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
The InChIKey is UPYCAVRRYNXNQL-JADOAJLNSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-11-5-14-8-16(19(22)20(11)25-14)28(2)18-10-24-21(27-26-18)15-6-12-3-4-23-9-13(12)7-17(15)29/h3-4,6-7,9-11,14,16,19-20,25,29H,5,8H2,1-2H3/t11?,14?,16-,19+,20?/m0/s1.
What are the key properties of 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol?
6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol has a molecular weight of 394.45 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[(2S,3S)-2-fluoro-7-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]isoquinolin-7-ol is sourced from PubChem (CID 167305162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).