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

C24H21FN4O2 — CID 154676987

IUPAC2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3cnc(/C=C4\C[C@H]5C=C[C@H](N5)[C@@H]4F)cn3)c(O)c2)ccn1
InChIInChI=1S/C24H21FN4O2/c1-31-23-11-15(6-7-26-23)14-2-4-19(22(30)10-14)21-13-27-18(12-28-21)9-16-8-17-3-5-20(29-17)24(16)25/h2-7,9-13,17,20,24,29-30H,8H2,1H3/b16-9+/t17-,20+,24-/m1/s1
InChIKeyXOGPROUXAALAHN-VAMZGIEHSA-N
MW416.46 g/mol
LogP3.94
Rot. Bonds4

About 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-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-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 154676987) has the molecular formula C24H21FN4O2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID154676987
Molecular FormulaC24H21FN4O2
Molecular Weight416.46 g/mol
Exact Mass416.16
IUPAC Name2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESCOc1cc(-c2ccc(-c3cnc(/C=C4\C[C@H]5C=C[C@H](N5)[C@@H]4F)cn3)c(O)c2)ccn1
InChIInChI=1S/C24H21FN4O2/c1-31-23-11-15(6-7-26-23)14-2-4-19(22(30)10-14)21-13-27-18(12-28-21)9-16-8-17-3-5-20(29-17)24(16)25/h2-7,9-13,17,20,24,29-30H,8H2,1H3/b16-9+/t17-,20+,24-/m1/s1
InChIKeyXOGPROUXAALAHN-VAMZGIEHSA-N
XLogP3.94
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-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-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 154676987) is 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-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-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-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@H](N5)[C@@H]4F)cn3)c(O)c2)ccn1.
What is the InChIKey of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-8-azabicyclo[3.2.1]oct-6-en-3-ylidene]methyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is XOGPROUXAALAHN-VAMZGIEHSA-N. The full InChI is InChI=1S/C24H21FN4O2/c1-31-23-11-15(6-7-26-23)14-2-4-19(22(30)10-14)21-13-27-18(12-28-21)9-16-8-17-3-5-20(29-17)24(16)25/h2-7,9-13,17,20,24,29-30H,8H2,1H3/b16-9+/t17-,20+,24-/m1/s1.
What are the key properties of 2-[5-[(E)-[(1S,2R,5S)-2-fluoro-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-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 416.46 g/mol, XLogP of 3.94, 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-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 154676987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).