[3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

C20H20FN7O — CID 52920284

About [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone

[3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (PubChem CID 52920284) has the molecular formula C20H20FN7O and a molecular weight of 393.43 g/mol. Its IUPAC name is [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

Molecular Properties

• Compound Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
• PubChem CID: 52920284
• Molecular Formula: C20H20FN7O
• Molecular Weight: 393.43 g/mol
• Exact Mass: 393.17
• IUPAC Name: [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone
• SMILES: Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1
• InChI: InChI=1S/C20H20FN7O/c1-13-9-22-10-18(25-13)27-11-14-5-8-26(12-17(14)27)20(29)15-3-2-4-16(21)19(15)28-23-6-7-24-28/h2-4,6-7,9-10,14,17H,5,8,11-12H2,1H3/t14-,17-/m0/s1
• InChIKey: LCKRMVQWAJPJDT-YOEHRIQHSA-N
• XLogP: 1.86
• TPSA: 80.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.43
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?

The IUPAC name of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone (CID 52920284) is [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone.

What is the SMILES notation for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?

The canonical SMILES for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is Cc1cncc(N2C[C@@H]3CCN(C(=O)c4cccc(F)c4-n4nccn4)C[C@@H]32)n1.

What is the InChIKey of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?

The InChIKey is LCKRMVQWAJPJDT-YOEHRIQHSA-N. The full InChI is InChI=1S/C20H20FN7O/c1-13-9-22-10-18(25-13)27-11-14-5-8-26(12-17(14)27)20(29)15-3-2-4-16(21)19(15)28-23-6-7-24-28/h2-4,6-7,9-10,14,17H,5,8,11-12H2,1H3/t14-,17-/m0/s1.

What are the key properties of [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone?

[3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone has a molecular weight of 393.43 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-fluoro-2-(triazol-2-yl)phenyl]-[(1R,6S)-8-(6-methylpyrazin-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]methanone is sourced from PubChem (CID 52920284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).