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

C13H14N4O2 — CID 146103889

IUPAC5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1nc(CNc2cccc3c2CCNC3=O)no1
InChIInChI=1S/C13H14N4O2/c1-8-16-12(17-19-8)7-15-11-4-2-3-10-9(11)5-6-14-13(10)18/h2-4,15H,5-7H2,1H3,(H,14,18)
InChIKeyVOTHDTMGOGWSHN-UHFFFAOYSA-N
MW258.28 g/mol
LogP1.28
Rot. Bonds3

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

5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 146103889) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID146103889
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCc1nc(CNc2cccc3c2CCNC3=O)no1
InChIInChI=1S/C13H14N4O2/c1-8-16-12(17-19-8)7-15-11-4-2-3-10-9(11)5-6-14-13(10)18/h2-4,15H,5-7H2,1H3,(H,14,18)
InChIKeyVOTHDTMGOGWSHN-UHFFFAOYSA-N
XLogP1.28
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one (CID 146103889) is 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one is Cc1nc(CNc2cccc3c2CCNC3=O)no1.
What is the InChIKey of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is VOTHDTMGOGWSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c1-8-16-12(17-19-8)7-15-11-4-2-3-10-9(11)5-6-14-13(10)18/h2-4,15H,5-7H2,1H3,(H,14,18).
What are the key properties of 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one?
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 258.28 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 146103889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).