5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid

C30H26FN3O4 — CID 123302157

IUPAC5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C3=NCOC(Cc4ccccc4)=C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O4/c31-22-11-13-23(14-12-22)34-28(8-4-5-9-29(35)36)33-27-17-21(10-15-25(27)30(34)37)26-18-24(38-19-32-26)16-20-6-2-1-3-7-20/h1-3,6-7,10-15,17-18H,4-5,8-9,16,19H2,(H,35,36)
InChIKeyGXEHICWVBYETDT-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.23
Rot. Bonds9

About 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid

5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 123302157) has the molecular formula C30H26FN3O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID123302157
Molecular FormulaC30H26FN3O4
Molecular Weight511.55 g/mol
Exact Mass511.19
IUPAC Name5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESO=C(O)CCCCc1nc2cc(C3=NCOC(Cc4ccccc4)=C3)ccc2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C30H26FN3O4/c31-22-11-13-23(14-12-22)34-28(8-4-5-9-29(35)36)33-27-17-21(10-15-25(27)30(34)37)26-18-24(38-19-32-26)16-20-6-2-1-3-7-20/h1-3,6-7,10-15,17-18H,4-5,8-9,16,19H2,(H,35,36)
InChIKeyGXEHICWVBYETDT-UHFFFAOYSA-N
XLogP5.23
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.23
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-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 123302157) is 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is O=C(O)CCCCc1nc2cc(C3=NCOC(Cc4ccccc4)=C3)ccc2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is GXEHICWVBYETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O4/c31-22-11-13-23(14-12-22)34-28(8-4-5-9-29(35)36)33-27-17-21(10-15-25(27)30(34)37)26-18-24(38-19-32-26)16-20-6-2-1-3-7-20/h1-3,6-7,10-15,17-18H,4-5,8-9,16,19H2,(H,35,36).
What are the key properties of 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 511.55 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 123302157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).