4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one

C23H24FN3O — CID 25218517

IUPAC4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCCCN2CC=C(c3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C23H24FN3O/c24-19-10-8-17(9-11-19)18-12-15-27(16-13-18)14-4-3-7-22-20-5-1-2-6-21(20)23(28)26-25-22/h1-2,5-6,8-12H,3-4,7,13-16H2,(H,26,28)
InChIKeyQJXHLKDIFGACHY-UHFFFAOYSA-N
MW377.46 g/mol
LogP4.17
Rot. Bonds6

About 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one

4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one (PubChem CID 25218517) has the molecular formula C23H24FN3O and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one
PubChem CID25218517
Molecular FormulaC23H24FN3O
Molecular Weight377.46 g/mol
Exact Mass377.19
IUPAC Name4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CCCCN2CC=C(c3ccc(F)cc3)CC2)c2ccccc12
InChIInChI=1S/C23H24FN3O/c24-19-10-8-17(9-11-19)18-12-15-27(16-13-18)14-4-3-7-22-20-5-1-2-6-21(20)23(28)26-25-22/h1-2,5-6,8-12H,3-4,7,13-16H2,(H,26,28)
InChIKeyQJXHLKDIFGACHY-UHFFFAOYSA-N
XLogP4.17
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one (CID 25218517) is 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one is O=c1[nH]nc(CCCCN2CC=C(c3ccc(F)cc3)CC2)c2ccccc12.
What is the InChIKey of 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one?
The InChIKey is QJXHLKDIFGACHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O/c24-19-10-8-17(9-11-19)18-12-15-27(16-13-18)14-4-3-7-22-20-5-1-2-6-21(20)23(28)26-25-22/h1-2,5-6,8-12H,3-4,7,13-16H2,(H,26,28).
What are the key properties of 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one?
4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one has a molecular weight of 377.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25218517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).