2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol

C25H23FN4O2 — CID 154676993

About 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol

2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 154676993) has the molecular formula C25H23FN4O2 and a molecular weight of 430.48 g/mol. Its IUPAC name is 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

• Compound Name: 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
• PubChem CID: 154676993
• Molecular Formula: C25H23FN4O2
• Molecular Weight: 430.48 g/mol
• Exact Mass: 430.18
• IUPAC Name: 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
• SMILES: COc1cc(-c2ccc(-c3cnc(/C=C4\C[C@H]5C=C[C@](C)(N5)[C@@H]4F)cn3)c(O)c2)ccn1
• InChI: InChI=1S/C25H23FN4O2/c1-25-7-5-18(30-25)9-17(24(25)26)10-19-13-29-21(14-28-19)20-4-3-15(11-22(20)31)16-6-8-27-23(12-16)32-2/h3-8,10-14,18,24,30-31H,9H2,1-2H3/b17-10+/t18-,24-,25+/m1/s1
• InChIKey: SDZJTTSCSKXQTL-WOSDYRLDSA-N
• XLogP: 4.33
• TPSA: 80.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	430.48
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The IUPAC name of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 154676993) is 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

What is the SMILES notation for 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The canonical SMILES for 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is COc1cc(-c2ccc(-c3cnc(/C=C4\C[C@H]5C=C[C@](C)(N5)[C@@H]4F)cn3)c(O)c2)ccn1.

What is the InChIKey of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?

The InChIKey is SDZJTTSCSKXQTL-WOSDYRLDSA-N. The full InChI is InChI=1S/C25H23FN4O2/c1-25-7-5-18(30-25)9-17(24(25)26)10-19-13-29-21(14-28-19)20-4-3-15(11-22(20)31)16-6-8-27-23(12-16)32-2/h3-8,10-14,18,24,30-31H,9H2,1-2H3/b17-10+/t18-,24-,25+/m1/s1.

What are the key properties of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?

2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 430.48 g/mol, XLogP of 4.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 154676993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).