1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone

C16H13N3O2 — CID 63950495

IUPAC1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2nccc3ccccc23)no1)C1CC1
InChIInChI=1S/C16H13N3O2/c20-13(11-5-6-11)9-14-18-16(19-21-14)15-12-4-2-1-3-10(12)7-8-17-15/h1-4,7-8,11H,5-6,9H2
InChIKeyAENPYDJABURKHT-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.81
Rot. Bonds4

About 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone

1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone (PubChem CID 63950495) has the molecular formula C16H13N3O2 and a molecular weight of 279.30 g/mol. Its IUPAC name is 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
PubChem CID63950495
Molecular FormulaC16H13N3O2
Molecular Weight279.30 g/mol
Exact Mass279.10
IUPAC Name1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone
SMILESO=C(Cc1nc(-c2nccc3ccccc23)no1)C1CC1
InChIInChI=1S/C16H13N3O2/c20-13(11-5-6-11)9-14-18-16(19-21-14)15-12-4-2-1-3-10(12)7-8-17-15/h1-4,7-8,11H,5-6,9H2
InChIKeyAENPYDJABURKHT-UHFFFAOYSA-N
XLogP2.81
TPSA68.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone with MolForge

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Related Compounds

7-Phenyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)heptan-1-one
CID 24951001
5-(Cyclohexylmethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 935651
4-(3-(isoquinolin-1-yl)-1,2,4-oxadiazol-5-yl)-N-(2-phenylcyclopropyl)piperidine-1-carboxamide
CID 45270788
5-Cyclohexyl-3-pyridin-2-yl-1,2,4-oxadiazole
CID 646251
5-(3-Phenylpropyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 752286
2-[5-(2-Phenylethyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 795427
5-(Phenylmethyl)-3-(2-pyridinyl)-1,2,4-oxadiazole
CID 807554
5-[2-(1-Phenylcyclohexyl)ethyl]-3-pyridin-2-yl-1,2,4-oxadiazole
CID 56949138
2-[5-(1-Phenylpropyl)-1,2,4-oxadiazol-3-yl]pyridine
CID 2924453
5-(2,2-Diphenylethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 2935184
(1R,4R)-7,7-dimethyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)bicyclo[2.2.1]heptan-2-one
CID 168281690
1-[2-(3-Cyclopropyl-1,2,4-oxadiazol-5-YL)piperidine-1-carbonyl]isoquinoline
CID 53191968

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone?
The IUPAC name of 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone (CID 63950495) is 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone.
What is the SMILES notation for 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone?
The canonical SMILES for 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone is O=C(Cc1nc(-c2nccc3ccccc23)no1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone?
The InChIKey is AENPYDJABURKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O2/c20-13(11-5-6-11)9-14-18-16(19-21-14)15-12-4-2-1-3-10(12)7-8-17-15/h1-4,7-8,11H,5-6,9H2.
What are the key properties of 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone?
1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone has a molecular weight of 279.30 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)ethanone is sourced from PubChem (CID 63950495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).