5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid

C28H22FN3O4 — CID 56959145

IUPAC5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H22FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-17H,4-5,8-9H2,(H,33,34)
InChIKeyCANIBZVSWVYQDT-UHFFFAOYSA-N
MW483.50 g/mol
LogP5.64
Rot. Bonds8

About 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid

5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid (PubChem CID 56959145) has the molecular formula C28H22FN3O4 and a molecular weight of 483.50 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
PubChem CID56959145
Molecular FormulaC28H22FN3O4
Molecular Weight483.50 g/mol
Exact Mass483.16
IUPAC Name5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H22FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-17H,4-5,8-9H2,(H,33,34)
InChIKeyCANIBZVSWVYQDT-UHFFFAOYSA-N
XLogP5.64
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid (CID 56959145) is 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(-c4ccccc4)on3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
The InChIKey is CANIBZVSWVYQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O4/c29-20-11-13-21(14-12-20)32-26(8-4-5-9-27(33)34)30-24-16-19(10-15-22(24)28(32)35)23-17-25(36-31-23)18-6-2-1-3-7-18/h1-3,6-7,10-17H,4-5,8-9H2,(H,33,34).
What are the key properties of 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid has a molecular weight of 483.50 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-4-oxo-7-(5-phenyl-1,2-oxazol-3-yl)quinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56959145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).