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

C21H20FN5O — CID 162778154

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

6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (PubChem CID 162778154) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

Molecular Properties

• Compound Name: 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
• PubChem CID: 162778154
• Molecular Formula: C21H20FN5O
• Molecular Weight: 377.42 g/mol
• Exact Mass: 377.17
• IUPAC Name: 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol
• SMILES: C[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ncc(-c3cc4ccncc4cc3O)nn1)C2
• InChI: InChI=1S/C21H20FN5O/c1-21-4-2-16(25-21)20(22)13(9-21)8-19-24-11-17(26-27-19)15-6-12-3-5-23-10-14(12)7-18(15)28/h3,5-8,10-11,16,20,25,28H,2,4,9H2,1H3/b13-8-/t16?,20-,21-/m0/s1
• InChIKey: PYYROINBCAZGKY-NJYSRWBVSA-N
• XLogP: 3.43
• TPSA: 83.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.42
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?

The IUPAC name of 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol (CID 162778154) is 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol.

What is the SMILES notation for 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?

The canonical SMILES for 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is C[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ncc(-c3cc4ccncc4cc3O)nn1)C2.

What is the InChIKey of 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?

The InChIKey is PYYROINBCAZGKY-NJYSRWBVSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-21-4-2-16(25-21)20(22)13(9-21)8-19-24-11-17(26-27-19)15-6-12-3-5-23-10-14(12)7-18(15)28/h3,5-8,10-11,16,20,25,28H,2,4,9H2,1H3/b13-8-/t16?,20-,21-/m0/s1.

What are the key properties of 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol?

6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol has a molecular weight of 377.42 g/mol, XLogP of 3.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]isoquinolin-7-ol is sourced from PubChem (CID 162778154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).