3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole

C18H17N3O3 — CID 167764110

IUPAC3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole
SMILESCOCC12COC(c3nc(-c4nccc5ccccc45)no3)(C1)C2
InChIInChI=1S/C18H17N3O3/c1-22-10-17-8-18(9-17,23-11-17)16-20-15(21-24-16)14-13-5-3-2-4-12(13)6-7-19-14/h2-7H,8-11H2,1H3
InChIKeyVTJVHJDEDPLCOO-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.94
Rot. Bonds4

About 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole

3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole (PubChem CID 167764110) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole
PubChem CID167764110
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole
SMILESCOCC12COC(c3nc(-c4nccc5ccccc45)no3)(C1)C2
InChIInChI=1S/C18H17N3O3/c1-22-10-17-8-18(9-17,23-11-17)16-20-15(21-24-16)14-13-5-3-2-4-12(13)6-7-19-14/h2-7H,8-11H2,1H3
InChIKeyVTJVHJDEDPLCOO-UHFFFAOYSA-N
XLogP2.94
TPSA70.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole (CID 167764110) is 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole is COCC12COC(c3nc(-c4nccc5ccccc45)no3)(C1)C2.
What is the InChIKey of 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole?
The InChIKey is VTJVHJDEDPLCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-22-10-17-8-18(9-17,23-11-17)16-20-15(21-24-16)14-13-5-3-2-4-12(13)6-7-19-14/h2-7H,8-11H2,1H3.
What are the key properties of 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole?
3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole has a molecular weight of 323.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-1-yl-5-[4-(methoxymethyl)-2-oxabicyclo[2.1.1]hexan-1-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 167764110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).