3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

C18H22N4O3 — CID 71988759

IUPAC3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCCc1noc(C(C)N2CCc3c(cccc3N3CCOC3=O)C2)n1
InChIInChI=1S/C18H22N4O3/c1-3-16-19-17(25-20-16)12(2)21-8-7-14-13(11-21)5-4-6-15(14)22-9-10-24-18(22)23/h4-6,12H,3,7-11H2,1-2H3
InChIKeyIKRJKSJSYVPOMI-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.71
Rot. Bonds4

About 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one

3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (PubChem CID 71988759) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
PubChem CID71988759
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one
SMILESCCc1noc(C(C)N2CCc3c(cccc3N3CCOC3=O)C2)n1
InChIInChI=1S/C18H22N4O3/c1-3-16-19-17(25-20-16)12(2)21-8-7-14-13(11-21)5-4-6-15(14)22-9-10-24-18(22)23/h4-6,12H,3,7-11H2,1-2H3
InChIKeyIKRJKSJSYVPOMI-UHFFFAOYSA-N
XLogP2.71
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one (CID 71988759) is 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is CCc1noc(C(C)N2CCc3c(cccc3N3CCOC3=O)C2)n1.
What is the InChIKey of 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
The InChIKey is IKRJKSJSYVPOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-3-16-19-17(25-20-16)12(2)21-8-7-14-13(11-21)5-4-6-15(14)22-9-10-24-18(22)23/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one?
3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one has a molecular weight of 342.40 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-3,4-dihydro-1H-isoquinolin-5-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71988759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).