7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

C21H21FN2O2 — CID 16735386

IUPAC7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1cccc(F)c1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H21FN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2
InChIKeySTSOBNCCLHCLCI-UHFFFAOYSA-N
MW352.41 g/mol
LogP5.25
Rot. Bonds9

About 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one

7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (PubChem CID 16735386) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.

Molecular Properties

Compound Name7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
PubChem CID16735386
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Name7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
SMILESO=C(CCCCCCc1cccc(F)c1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H21FN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2
InChIKeySTSOBNCCLHCLCI-UHFFFAOYSA-N
XLogP5.25
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The IUPAC name of 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one (CID 16735386) is 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one.
What is the SMILES notation for 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The canonical SMILES for 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is O=C(CCCCCCc1cccc(F)c1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
The InChIKey is STSOBNCCLHCLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2/c22-17-10-7-9-16(14-17)8-3-1-2-4-12-19(25)21-24-15-20(26-21)18-11-5-6-13-23-18/h5-7,9-11,13-15H,1-4,8,12H2.
What are the key properties of 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one?
7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one has a molecular weight of 352.41 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one is sourced from PubChem (CID 16735386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).