5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine

C17H23N3O — CID 65284756

IUPAC5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
SMILESCC(C)(CCN)CCc1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C17H23N3O/c1-17(2,9-10-18)8-7-15-19-16(20-21-15)14-11-12-5-3-4-6-13(12)14/h3-6,14H,7-11,18H2,1-2H3
InChIKeyHYCDHUNUKVYURF-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.07
Rot. Bonds6

About 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine

5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine (PubChem CID 65284756) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
PubChem CID65284756
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine
SMILESCC(C)(CCN)CCc1nc(C2Cc3ccccc32)no1
InChIInChI=1S/C17H23N3O/c1-17(2,9-10-18)8-7-15-19-16(20-21-15)14-11-12-5-3-4-6-13(12)14/h3-6,14H,7-11,18H2,1-2H3
InChIKeyHYCDHUNUKVYURF-UHFFFAOYSA-N
XLogP3.07
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine?
The IUPAC name of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine (CID 65284756) is 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine.
What is the SMILES notation for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine?
The canonical SMILES for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine is CC(C)(CCN)CCc1nc(C2Cc3ccccc32)no1.
What is the InChIKey of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine?
The InChIKey is HYCDHUNUKVYURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-17(2,9-10-18)8-7-15-19-16(20-21-15)14-11-12-5-3-4-6-13(12)14/h3-6,14H,7-11,18H2,1-2H3.
What are the key properties of 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine?
5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine has a molecular weight of 285.39 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylpentan-1-amine is sourced from PubChem (CID 65284756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).