3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

C26H20ClFN4O — CID 18362983

IUPAC3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(/C=C/c2cccc(CN3CC=CC3)n2)n1-c1ccccc1Cl
InChIInChI=1S/C26H20ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-12-10-18(28)16-21(23)26(32)33)13-11-19-6-5-7-20(29-19)17-31-14-3-4-15-31/h1-13,16H,14-15,17H2/b13-11+
InChIKeyHHFKSJOXFKPZTC-ACCUITESSA-N
MW458.92 g/mol
LogP5.12
Rot. Bonds5

About 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one

3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (PubChem CID 18362983) has the molecular formula C26H20ClFN4O and a molecular weight of 458.92 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
PubChem CID18362983
Molecular FormulaC26H20ClFN4O
Molecular Weight458.92 g/mol
Exact Mass458.13
IUPAC Name3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one
SMILESO=c1c2cc(F)ccc2nc(/C=C/c2cccc(CN3CC=CC3)n2)n1-c1ccccc1Cl
InChIInChI=1S/C26H20ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-12-10-18(28)16-21(23)26(32)33)13-11-19-6-5-7-20(29-19)17-31-14-3-4-15-31/h1-13,16H,14-15,17H2/b13-11+
InChIKeyHHFKSJOXFKPZTC-ACCUITESSA-N
XLogP5.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one (CID 18362983) is 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is O=c1c2cc(F)ccc2nc(/C=C/c2cccc(CN3CC=CC3)n2)n1-c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
The InChIKey is HHFKSJOXFKPZTC-ACCUITESSA-N. The full InChI is InChI=1S/C26H20ClFN4O/c27-22-8-1-2-9-24(22)32-25(30-23-12-10-18(28)16-21(23)26(32)33)13-11-19-6-5-7-20(29-19)17-31-14-3-4-15-31/h1-13,16H,14-15,17H2/b13-11+.
What are the key properties of 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one?
3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one has a molecular weight of 458.92 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-2-[(E)-2-[6-(2,5-dihydropyrrol-1-ylmethyl)-2-pyridinyl]ethenyl]-6-fluoroquinazolin-4-one is sourced from PubChem (CID 18362983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).