2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

C15H17N3O2 — CID 115773462

IUPAC2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)c1nc(CN2CCc3ccccc3C2=O)no1
InChIInChI=1S/C15H17N3O2/c1-10(2)14-16-13(17-20-14)9-18-8-7-11-5-3-4-6-12(11)15(18)19/h3-6,10H,7-9H2,1-2H3
InChIKeyGKIFQCSYBKUVDS-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.39
Rot. Bonds3

About 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one

2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 115773462) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
PubChem CID115773462
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
SMILESCC(C)c1nc(CN2CCc3ccccc3C2=O)no1
InChIInChI=1S/C15H17N3O2/c1-10(2)14-16-13(17-20-14)9-18-8-7-11-5-3-4-6-12(11)15(18)19/h3-6,10H,7-9H2,1-2H3
InChIKeyGKIFQCSYBKUVDS-UHFFFAOYSA-N
XLogP2.39
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one (CID 115773462) is 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is CC(C)c1nc(CN2CCc3ccccc3C2=O)no1.
What is the InChIKey of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is GKIFQCSYBKUVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-10(2)14-16-13(17-20-14)9-18-8-7-11-5-3-4-6-12(11)15(18)19/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one?
2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 271.32 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 115773462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).