3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one

C24H17FN2O — CID 10172500

IUPAC3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(F)cc1
InChIInChI=1S/C24H17FN2O/c25-21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2
InChIKeyBTVFBQCKHQGEQX-UHFFFAOYSA-N
MW368.41 g/mol
LogP4.18
Rot. Bonds3

About 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one

3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one (PubChem CID 10172500) has the molecular formula C24H17FN2O and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
PubChem CID10172500
Molecular FormulaC24H17FN2O
Molecular Weight368.41 g/mol
Exact Mass368.13
IUPAC Name3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one
SMILESO=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(F)cc1
InChIInChI=1S/C24H17FN2O/c25-21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2
InChIKeyBTVFBQCKHQGEQX-UHFFFAOYSA-N
XLogP4.18
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one (CID 10172500) is 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one is O=c1c2cc(C#CCc3ccccc3)ccc2ncn1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
The InChIKey is BTVFBQCKHQGEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN2O/c25-21-12-9-20(10-13-21)16-27-17-26-23-14-11-19(15-22(23)24(27)28)8-4-7-18-5-2-1-3-6-18/h1-3,5-6,9-15,17H,7,16H2.
What are the key properties of 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one?
3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one has a molecular weight of 368.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-6-(3-phenylprop-1-ynyl)quinazolin-4-one is sourced from PubChem (CID 10172500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).