5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one

C23H24FN3O2 — CID 23641987

IUPAC5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one
SMILESO=C1OCN2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)C3CCCCC3CN12
InChIInChI=1S/C23H24FN3O2/c24-19-6-3-5-16(12-19)17-8-9-20(25-13-17)10-11-22-21-7-2-1-4-18(21)14-26-23(28)29-15-27(22)26/h3,5-6,8-13,18,21-22H,1-2,4,7,14-15H2/b11-10+
InChIKeyKDAGDUAASVFJIY-ZHACJKMWSA-N
MW393.46 g/mol
LogP4.72
Rot. Bonds3

About 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one

5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one (PubChem CID 23641987) has the molecular formula C23H24FN3O2 and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one.

Molecular Properties

Compound Name5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one
PubChem CID23641987
Molecular FormulaC23H24FN3O2
Molecular Weight393.46 g/mol
Exact Mass393.19
IUPAC Name5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one
SMILESO=C1OCN2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)C3CCCCC3CN12
InChIInChI=1S/C23H24FN3O2/c24-19-6-3-5-16(12-19)17-8-9-20(25-13-17)10-11-22-21-7-2-1-4-18(21)14-26-23(28)29-15-27(22)26/h3,5-6,8-13,18,21-22H,1-2,4,7,14-15H2/b11-10+
InChIKeyKDAGDUAASVFJIY-ZHACJKMWSA-N
XLogP4.72
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one?
The IUPAC name of 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one (CID 23641987) is 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one.
What is the SMILES notation for 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one?
The canonical SMILES for 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one is O=C1OCN2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)C3CCCCC3CN12.
What is the InChIKey of 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one?
The InChIKey is KDAGDUAASVFJIY-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H24FN3O2/c24-19-6-3-5-16(12-19)17-8-9-20(25-13-17)10-11-22-21-7-2-1-4-18(21)14-26-23(28)29-15-27(22)26/h3,5-6,8-13,18,21-22H,1-2,4,7,14-15H2/b11-10+.
What are the key properties of 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one?
5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one has a molecular weight of 393.46 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-[5-(3-fluorophenyl)-2-pyridinyl]ethenyl]-5,5a,6,7,8,9,9a,10-octahydro-3H-[1,3,4]oxadiazolo[3,4-b]phthalazin-1-one is sourced from PubChem (CID 23641987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).