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

C21H21FN6O — CID 162777709

IUPAC6-[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
SMILESCN(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1CC2C=C[C@@](C)(N2)[C@@H]1F
InChIInChI=1S/C21H21FN6O/c1-21-5-3-14(25-21)9-17(19(21)22)28(2)20-24-11-16(26-27-20)15-7-12-4-6-23-10-13(12)8-18(15)29/h3-8,10-11,14,17,19,25,29H,9H2,1-2H3/t14?,17-,19+,21+/m0/s1
InChIKeyVMKIRXLPFGYAJU-LMJZXBIRSA-N
MW392.44 g/mol
LogP2.63
Rot. Bonds3

About 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

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 (PubChem CID 162777709) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID162777709
Molecular FormulaC21H21FN6O
Molecular Weight392.44 g/mol
Exact Mass392.18
IUPAC Name6-[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
SMILESCN(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1CC2C=C[C@@](C)(N2)[C@@H]1F
InChIInChI=1S/C21H21FN6O/c1-21-5-3-14(25-21)9-17(19(21)22)28(2)20-24-11-16(26-27-20)15-7-12-4-6-23-10-13(12)8-18(15)29/h3-8,10-11,14,17,19,25,29H,9H2,1-2H3/t14?,17-,19+,21+/m0/s1
InChIKeyVMKIRXLPFGYAJU-LMJZXBIRSA-N
XLogP2.63
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(c1ncc(-c2cc3ccncc3cc2O)nn1)[C@H]1CC2C=C[C@@](C)(N2)[C@@H]1F.
What is the InChIKey of 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?
The InChIKey is VMKIRXLPFGYAJU-LMJZXBIRSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-21-5-3-14(25-21)9-17(19(21)22)28(2)20-24-11-16(26-27-20)15-7-12-4-6-23-10-13(12)8-18(15)29/h3-8,10-11,14,17,19,25,29H,9H2,1-2H3/t14?,17-,19+,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 392.44 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162777709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).