5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid

C29H26FN3O4 — CID 56959274

IUPAC5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)
InChIKeyWYBPFGGKPINVKS-UHFFFAOYSA-N
MW499.54 g/mol
LogP5.36
Rot. Bonds8

About 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid

5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56959274) has the molecular formula C29H26FN3O4 and a molecular weight of 499.54 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56959274
Molecular FormulaC29H26FN3O4
Molecular Weight499.54 g/mol
Exact Mass499.19
IUPAC Name5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESCC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)
InChIKeyWYBPFGGKPINVKS-UHFFFAOYSA-N
XLogP5.36
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.54
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 56959274) is 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid is CC1(c2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is WYBPFGGKPINVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35).
What are the key properties of 5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 499.54 g/mol, XLogP of 5.36, 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)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56959274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).