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

C29H23F2N3O4 — CID 56952020

IUPAC5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(Cc4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H23F2N3O4/c30-20-8-5-18(6-9-20)15-23-17-25(33-38-23)19-7-14-24-26(16-19)32-27(3-1-2-4-28(35)36)34(29(24)37)22-12-10-21(31)11-13-22/h5-14,16-17H,1-4,15H2,(H,35,36)
InChIKeyKFWGJNUFFSSGDR-UHFFFAOYSA-N
MW515.52 g/mol
LogP5.71
Rot. Bonds9

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

5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56952020) has the molecular formula C29H23F2N3O4 and a molecular weight of 515.52 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56952020
Molecular FormulaC29H23F2N3O4
Molecular Weight515.52 g/mol
Exact Mass515.17
IUPAC Name5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(Cc4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C29H23F2N3O4/c30-20-8-5-18(6-9-20)15-23-17-25(33-38-23)19-7-14-24-26(16-19)32-27(3-1-2-4-28(35)36)34(29(24)37)22-12-10-21(31)11-13-22/h5-14,16-17H,1-4,15H2,(H,35,36)
InChIKeyKFWGJNUFFSSGDR-UHFFFAOYSA-N
XLogP5.71
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.52
LogP ≤ 55.71
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)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid (CID 56952020) is 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-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-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(Cc4ccc(F)cc4)on3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is KFWGJNUFFSSGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F2N3O4/c30-20-8-5-18(6-9-20)15-23-17-25(33-38-23)19-7-14-24-26(16-19)32-27(3-1-2-4-28(35)36)34(29(24)37)22-12-10-21(31)11-13-22/h5-14,16-17H,1-4,15H2,(H,35,36).
What are the key properties of 5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?
5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 515.52 g/mol, XLogP of 5.71, 9 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-[(4-fluorophenyl)methyl]-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56952020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).