5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid

C25H24FN3O4 — CID 134476546

IUPAC5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(C4CC4)on3)ccc2c(=O)n1C1C=CC(F)=CC1
InChIInChI=1S/C25H24FN3O4/c26-17-8-10-18(11-9-17)29-23(3-1-2-4-24(30)31)27-21-13-16(7-12-19(21)25(29)32)20-14-22(33-28-20)15-5-6-15/h7-10,12-15,18H,1-6,11H2,(H,30,31)
InChIKeyTUQJKQOZTPOPAT-UHFFFAOYSA-N
MW449.48 g/mol
LogP5.08
Rot. Bonds8

About 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid

5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 134476546) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID134476546
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(-c3cc(C4CC4)on3)ccc2c(=O)n1C1C=CC(F)=CC1
InChIInChI=1S/C25H24FN3O4/c26-17-8-10-18(11-9-17)29-23(3-1-2-4-24(30)31)27-21-13-16(7-12-19(21)25(29)32)20-14-22(33-28-20)15-5-6-15/h7-10,12-15,18H,1-6,11H2,(H,30,31)
InChIKeyTUQJKQOZTPOPAT-UHFFFAOYSA-N
XLogP5.08
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.48
LogP ≤ 55.08
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-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 134476546) is 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(-c3cc(C4CC4)on3)ccc2c(=O)n1C1C=CC(F)=CC1.
What is the InChIKey of 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is TUQJKQOZTPOPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c26-17-8-10-18(11-9-17)29-23(3-1-2-4-24(30)31)27-21-13-16(7-12-19(21)25(29)32)20-14-22(33-28-20)15-5-6-15/h7-10,12-15,18H,1-6,11H2,(H,30,31).
What are the key properties of 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 449.48 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5-cyclopropyl-1,2-oxazol-3-yl)-3-(4-fluorocyclohexa-2,4-dien-1-yl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 134476546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).