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

C26H25FN4O2 — CID 154677023

IUPAC2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESC=C(c1cnc(-c2ccc(-c3ccnc(OC)c3)cc2O)cn1)[C@@H]1C[C@H]2C=C[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C26H25FN4O2/c1-15(20-12-18-6-8-26(2,31-18)25(20)27)21-13-30-22(14-29-21)19-5-4-16(10-23(19)32)17-7-9-28-24(11-17)33-3/h4-11,13-14,18,20,25,31-32H,1,12H2,2-3H3/t18-,20+,25-,26+/m1/s1
InChIKeyVBXQGOKJEFFDFH-HOFFSEQDSA-N
MW444.51 g/mol
LogP4.58
Rot. Bonds5

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

2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (PubChem CID 154677023) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.

Molecular Properties

Compound Name2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
PubChem CID154677023
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol
SMILESC=C(c1cnc(-c2ccc(-c3ccnc(OC)c3)cc2O)cn1)[C@@H]1C[C@H]2C=C[C@](C)(N2)[C@@H]1F
InChIInChI=1S/C26H25FN4O2/c1-15(20-12-18-6-8-26(2,31-18)25(20)27)21-13-30-22(14-29-21)19-5-4-16(10-23(19)32)17-7-9-28-24(11-17)33-3/h4-11,13-14,18,20,25,31-32H,1,12H2,2-3H3/t18-,20+,25-,26+/m1/s1
InChIKeyVBXQGOKJEFFDFH-HOFFSEQDSA-N
XLogP4.58
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The IUPAC name of 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol (CID 154677023) is 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol.
What is the SMILES notation for 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The canonical SMILES for 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is C=C(c1cnc(-c2ccc(-c3ccnc(OC)c3)cc2O)cn1)[C@@H]1C[C@H]2C=C[C@](C)(N2)[C@@H]1F.
What is the InChIKey of 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
The InChIKey is VBXQGOKJEFFDFH-HOFFSEQDSA-N. The full InChI is InChI=1S/C26H25FN4O2/c1-15(20-12-18-6-8-26(2,31-18)25(20)27)21-13-30-22(14-29-21)19-5-4-16(10-23(19)32)17-7-9-28-24(11-17)33-3/h4-11,13-14,18,20,25,31-32H,1,12H2,2-3H3/t18-,20+,25-,26+/m1/s1.
What are the key properties of 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol?
2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol has a molecular weight of 444.51 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[(1S,2R,3S,5S)-2-fluoro-1-methyl-8-azabicyclo[3.2.1]oct-6-en-3-yl]ethenyl]pyrazin-2-yl]-5-(2-methoxy-4-pyridinyl)phenol is sourced from PubChem (CID 154677023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).