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

C20H20BrN3O2 — CID 91589490

IUPAC1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one
SMILESO=C(CCCCCc1ccccc1)Cc1nc(-c2cccc(Br)n2)no1
InChIInChI=1S/C20H20BrN3O2/c21-18-13-7-12-17(22-18)20-23-19(26-24-20)14-16(25)11-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2
InChIKeyKRQYNCUBBORPTL-UHFFFAOYSA-N
MW414.30 g/mol
LogP4.81
Rot. Bonds9

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

1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one (PubChem CID 91589490) has the molecular formula C20H20BrN3O2 and a molecular weight of 414.30 g/mol. Its IUPAC name is 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one.

Molecular Properties

Compound Name1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one
PubChem CID91589490
Molecular FormulaC20H20BrN3O2
Molecular Weight414.30 g/mol
Exact Mass413.07
IUPAC Name1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one
SMILESO=C(CCCCCc1ccccc1)Cc1nc(-c2cccc(Br)n2)no1
InChIInChI=1S/C20H20BrN3O2/c21-18-13-7-12-17(22-18)20-23-19(26-24-20)14-16(25)11-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2
InChIKeyKRQYNCUBBORPTL-UHFFFAOYSA-N
XLogP4.81
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 54.81
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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Related Compounds

1,9-diphenylnonan-5-one
CID 23467830
7-phenyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)heptan-1-one
CID 24951001
7-phenyl-1-(4-pyridin-4-yl-1,3-oxazol-2-yl)heptan-2-one
CID 91490806
1-(4-methylsulfanyl-1,3-oxazol-2-yl)-7-phenylheptan-2-one
CID 91384708
5-(3-phenylpropyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 752286
7-phenyl-1-[4-(2,2,2-trifluoroacetyl)-1,3-oxazol-2-yl]heptan-2-one
CID 91176666
1-(3-hydroxyphenyl)-12-phenyldodecan-2-one
CID 86118623
[4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]phenyl]methanol
CID 90091839
methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate
CID 58366196
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
15-phenylpentadecanoic acid
CID 2737151
4-[5-(5-phenylpentyl)-1,2,4-oxadiazol-3-yl]benzaldehyde
CID 90092140

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one?
The IUPAC name of 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one (CID 91589490) is 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one.
What is the SMILES notation for 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one?
The canonical SMILES for 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one is O=C(CCCCCc1ccccc1)Cc1nc(-c2cccc(Br)n2)no1.
What is the InChIKey of 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one?
The InChIKey is KRQYNCUBBORPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2/c21-18-13-7-12-17(22-18)20-23-19(26-24-20)14-16(25)11-6-2-5-10-15-8-3-1-4-9-15/h1,3-4,7-9,12-13H,2,5-6,10-11,14H2.
What are the key properties of 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one?
1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one has a molecular weight of 414.30 g/mol, XLogP of 4.81, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazol-5-yl]-7-phenylheptan-2-one is sourced from PubChem (CID 91589490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).