7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one

C21H17FN2O2 — CID 16735621

IUPAC7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccc(F)cc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H17FN2O2/c22-17-12-10-16(11-13-17)7-3-1-2-4-9-19(25)21-24-15-20(26-21)18-8-5-6-14-23-18/h5-6,8,10-15H,1-2,4,9H2
InChIKeyBVHCIAJWTUVEHX-UHFFFAOYSA-N
MW348.38 g/mol
LogP4.67
Rot. Bonds6

About 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one

7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (PubChem CID 16735621) has the molecular formula C21H17FN2O2 and a molecular weight of 348.38 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.

Molecular Properties

Compound Name7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
PubChem CID16735621
Molecular FormulaC21H17FN2O2
Molecular Weight348.38 g/mol
Exact Mass348.13
IUPAC Name7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccc(F)cc1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C21H17FN2O2/c22-17-12-10-16(11-13-17)7-3-1-2-4-9-19(25)21-24-15-20(26-21)18-8-5-6-14-23-18/h5-6,8,10-15H,1-2,4,9H2
InChIKeyBVHCIAJWTUVEHX-UHFFFAOYSA-N
XLogP4.67
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The IUPAC name of 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (CID 16735621) is 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.
What is the SMILES notation for 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The canonical SMILES for 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is O=C(CCCCC#Cc1ccc(F)cc1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The InChIKey is BVHCIAJWTUVEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O2/c22-17-12-10-16(11-13-17)7-3-1-2-4-9-19(25)21-24-15-20(26-21)18-8-5-6-14-23-18/h5-6,8,10-15H,1-2,4,9H2.
What are the key properties of 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one has a molecular weight of 348.38 g/mol, XLogP of 4.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is sourced from PubChem (CID 16735621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).