3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one

C21H16FN3O — CID 46906352

IUPAC3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O/c22-17-12-10-15(11-13-17)14-23-25-20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)21(25)26/h1-14,20,24H/b23-14+
InChIKeySIRXOGJLMFFGCX-OEAKJJBVSA-N
MW345.38 g/mol
LogP4.43
Rot. Bonds3

About 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one

3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one (PubChem CID 46906352) has the molecular formula C21H16FN3O and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
PubChem CID46906352
Molecular FormulaC21H16FN3O
Molecular Weight345.38 g/mol
Exact Mass345.13
IUPAC Name3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one
SMILESO=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccc(F)cc1
InChIInChI=1S/C21H16FN3O/c22-17-12-10-15(11-13-17)14-23-25-20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)21(25)26/h1-14,20,24H/b23-14+
InChIKeySIRXOGJLMFFGCX-OEAKJJBVSA-N
XLogP4.43
TPSA44.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
The IUPAC name of 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one (CID 46906352) is 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one is O=C1c2ccccc2NC(c2ccccc2)N1/N=C/c1ccc(F)cc1.
What is the InChIKey of 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
The InChIKey is SIRXOGJLMFFGCX-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H16FN3O/c22-17-12-10-15(11-13-17)14-23-25-20(16-6-2-1-3-7-16)24-19-9-5-4-8-18(19)21(25)26/h1-14,20,24H/b23-14+.
What are the key properties of 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one?
3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one has a molecular weight of 345.38 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-fluorophenyl)methylideneamino]-2-phenyl-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 46906352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).