2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

C21H21FN6O — CID 162778036

About 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol

2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (PubChem CID 162778036) has the molecular formula C21H21FN6O and a molecular weight of 392.44 g/mol. Its IUPAC name is 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
• PubChem CID: 162778036
• Molecular Formula: C21H21FN6O
• Molecular Weight: 392.44 g/mol
• Exact Mass: 392.18
• IUPAC Name: 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol
• SMILES: C[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ncc(-c3ccc(-n4ccnc4)cc3O)nn1)C2
• InChI: InChI=1S/C21H21FN6O/c1-21-5-4-16(25-21)20(22)13(10-21)8-19-24-11-17(26-27-19)15-3-2-14(9-18(15)29)28-7-6-23-12-28/h2-3,6-9,11-12,16,20,25,29H,4-5,10H2,1H3/b13-8-/t16?,20-,21-/m0/s1
• InChIKey: BHKULVBSPPOHFU-NJYSRWBVSA-N
• XLogP: 3.07
• TPSA: 88.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.44
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?

The IUPAC name of 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol (CID 162778036) is 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol.

What is the SMILES notation for 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?

The canonical SMILES for 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is C[C@@]12CCC(N1)[C@@H](F)/C(=C\c1ncc(-c3ccc(-n4ccnc4)cc3O)nn1)C2.

What is the InChIKey of 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?

The InChIKey is BHKULVBSPPOHFU-NJYSRWBVSA-N. The full InChI is InChI=1S/C21H21FN6O/c1-21-5-4-16(25-21)20(22)13(10-21)8-19-24-11-17(26-27-19)15-3-2-14(9-18(15)29)28-7-6-23-12-28/h2-3,6-9,11-12,16,20,25,29H,4-5,10H2,1H3/b13-8-/t16?,20-,21-/m0/s1.

What are the key properties of 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol?

2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol has a molecular weight of 392.44 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[(1S,4S)-4-fluoro-1-methyl-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-1,2,4-triazin-6-yl]-5-imidazol-1-ylphenol is sourced from PubChem (CID 162778036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).