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

C20H17N3O2 — CID 16735618

IUPAC7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccccn1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H17N3O2/c24-18(12-4-2-1-3-9-16-10-5-7-13-21-16)20-23-15-19(25-20)17-11-6-8-14-22-17/h5-8,10-11,13-15H,1-2,4,12H2
InChIKeyVTVMOALQXQEBEX-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.93
Rot. Bonds6

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

7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (PubChem CID 16735618) has the molecular formula C20H17N3O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.

Molecular Properties

Compound Name7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
PubChem CID16735618
Molecular FormulaC20H17N3O2
Molecular Weight331.38 g/mol
Exact Mass331.13
IUPAC Name7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one
SMILESO=C(CCCCC#Cc1ccccn1)c1ncc(-c2ccccn2)o1
InChIInChI=1S/C20H17N3O2/c24-18(12-4-2-1-3-9-16-10-5-7-13-21-16)20-23-15-19(25-20)17-11-6-8-14-22-17/h5-8,10-11,13-15H,1-2,4,12H2
InChIKeyVTVMOALQXQEBEX-UHFFFAOYSA-N
XLogP3.93
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The IUPAC name of 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one (CID 16735618) is 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one.
What is the SMILES notation for 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The canonical SMILES for 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is O=C(CCCCC#Cc1ccccn1)c1ncc(-c2ccccn2)o1.
What is the InChIKey of 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
The InChIKey is VTVMOALQXQEBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2/c24-18(12-4-2-1-3-9-16-10-5-7-13-21-16)20-23-15-19(25-20)17-11-6-8-14-22-17/h5-8,10-11,13-15H,1-2,4,12H2.
What are the key properties of 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one?
7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one has a molecular weight of 331.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pyridin-2-yl-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)hept-6-yn-1-one is sourced from PubChem (CID 16735618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).