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

C20H20IN3O2 — CID 24949224

IUPAC1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2cccc(I)n2)no1
InChIInChI=1S/C20H20IN3O2/c21-18-14-8-12-16(22-18)19-23-20(26-24-19)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
InChIKeyNRLHNLPAWVGHHY-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.11
Rot. Bonds9

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

1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one (PubChem CID 24949224) has the molecular formula C20H20IN3O2 and a molecular weight of 461.30 g/mol. Its IUPAC name is 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one
PubChem CID24949224
Molecular FormulaC20H20IN3O2
Molecular Weight461.30 g/mol
Exact Mass461.06
IUPAC Name1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one
SMILESO=C(CCCCCCc1ccccc1)c1nc(-c2cccc(I)n2)no1
InChIInChI=1S/C20H20IN3O2/c21-18-14-8-12-16(22-18)19-23-20(26-24-19)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
InChIKeyNRLHNLPAWVGHHY-UHFFFAOYSA-N
XLogP5.11
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one (CID 24949224) is 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one is O=C(CCCCCCc1ccccc1)c1nc(-c2cccc(I)n2)no1.
What is the InChIKey of 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one?
The InChIKey is NRLHNLPAWVGHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20IN3O2/c21-18-14-8-12-16(22-18)19-23-20(26-24-19)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-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one?
1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one has a molecular weight of 461.30 g/mol, XLogP of 5.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-iodo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 24949224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).