1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one

C20H20BrN3O2 — CID 24949078

IUPAC1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nnc(-c2cccc(Br)n2)o1
InChIInChI=1S/C20H20BrN3O2/c21-18-14-8-12-16(22-18)19-23-24-20(26-19)17(25)13-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-12,14H,1-2,4,7,9,13H2
InChIKeyNORJRMDIONMFOR-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.27
Rot. Bonds9

About 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one

1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one (PubChem CID 24949078) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one
PubChem CID24949078
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nnc(-c2cccc(Br)n2)o1
InChIInChI=1S/C20H20BrN3O2/c21-18-14-8-12-16(22-18)19-23-24-20(26-19)17(25)13-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-12,14H,1-2,4,7,9,13H2
InChIKeyNORJRMDIONMFOR-UHFFFAOYSA-N
XLogP5.27
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one (CID 24949078) is 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1nnc(-c2cccc(Br)n2)o1.
What is the InChIKey of 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one?
The InChIKey is NORJRMDIONMFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c21-18-14-8-12-16(22-18)19-23-24-20(26-19)17(25)13-7-2-1-4-9-15-10-5-3-6-11-15/h3,5-6,8,10-12,14H,1-2,4,7,9,13H2.
What are the key properties of 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one?
1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one has a molecular weight of 414.30 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(6-bromo-2-pyridinyl)-1,3,4-oxadiazol-2-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24949078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).