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

C28H22F2N4O4 — CID 56960305

IUPAC5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H22F2N4O4/c29-19-8-5-17(6-9-19)15-25-32-27(33-38-25)18-7-14-22-23(16-18)31-24(3-1-2-4-26(35)36)34(28(22)37)21-12-10-20(30)11-13-21/h5-14,16H,1-4,15H2,(H,35,36)
InChIKeyRVZYFYKOVAGAHP-UHFFFAOYSA-N
MW516.50 g/mol
LogP5.10
Rot. Bonds9

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

5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56960305) has the molecular formula C28H22F2N4O4 and a molecular weight of 516.50 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56960305
Molecular FormulaC28H22F2N4O4
Molecular Weight516.50 g/mol
Exact Mass516.16
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C28H22F2N4O4/c29-19-8-5-17(6-9-19)15-25-32-27(33-38-25)18-7-14-22-23(16-18)31-24(3-1-2-4-26(35)36)34(28(22)37)21-12-10-20(30)11-13-21/h5-14,16H,1-4,15H2,(H,35,36)
InChIKeyRVZYFYKOVAGAHP-UHFFFAOYSA-N
XLogP5.10
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 123302157
5-[3-(4-fluorophenyl)-7-[(5S)-5-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-oxadiazin-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960438
5-[7-[5-(2,3-dihydrobenzotriazol-1-ylmethyl)-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476700
5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476683
5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959420
5-[3-(4-fluorophenyl)-7-[5-[(8Z)-6-methyl-4-methylidene-5,6,7,10-tetrahydro-1,3-oxazecin-2-yl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476361
5-[3-(4-fluorophenyl)-7-[(5S)-5-imidazo[1,2-a]pyridin-2-yl-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960441
5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 77487553
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1-propan-2-ylquinoxalin-2-one
CID 53065215
5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid
CID 123973275
6-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-3-methyl-1H-benzimidazol-2-one
CID 50806792
5-[(4-fluorophenyl)methyl]-3-(4-piperidin-1-ylphenyl)-1,2,4-oxadiazole
CID 50769641

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 56960305) is 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3noc(Cc4ccc(F)cc4)n3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is RVZYFYKOVAGAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F2N4O4/c29-19-8-5-17(6-9-19)15-25-32-27(33-38-25)18-7-14-22-23(16-18)31-24(3-1-2-4-26(35)36)34(28(22)37)21-12-10-20(30)11-13-21/h5-14,16H,1-4,15H2,(H,35,36).
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 516.50 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56960305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).