2-octan-3-yl-3,4-dihydroisoquinolin-1-one

C17H25NO — CID 175931535

IUPAC2-octan-3-yl-3,4-dihydroisoquinolin-1-one
SMILESCCCCCC(CC)N1CCc2ccccc2C1=O
InChIInChI=1S/C17H25NO/c1-3-5-6-10-15(4-2)18-13-12-14-9-7-8-11-16(14)17(18)19/h7-9,11,15H,3-6,10,12-13H2,1-2H3
InChIKeyPRCZTAOLFVUNPG-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.04
Rot. Bonds6

About 2-octan-3-yl-3,4-dihydroisoquinolin-1-one

2-octan-3-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 175931535) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 2-octan-3-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-octan-3-yl-3,4-dihydroisoquinolin-1-one
PubChem CID175931535
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name2-octan-3-yl-3,4-dihydroisoquinolin-1-one
SMILESCCCCCC(CC)N1CCc2ccccc2C1=O
InChIInChI=1S/C17H25NO/c1-3-5-6-10-15(4-2)18-13-12-14-9-7-8-11-16(14)17(18)19/h7-9,11,15H,3-6,10,12-13H2,1-2H3
InChIKeyPRCZTAOLFVUNPG-UHFFFAOYSA-N
XLogP4.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-octan-3-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-octan-3-yl-3,4-dihydroisoquinolin-1-one (CID 175931535) is 2-octan-3-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-octan-3-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-octan-3-yl-3,4-dihydroisoquinolin-1-one is CCCCCC(CC)N1CCc2ccccc2C1=O.
What is the InChIKey of 2-octan-3-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is PRCZTAOLFVUNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-3-5-6-10-15(4-2)18-13-12-14-9-7-8-11-16(14)17(18)19/h7-9,11,15H,3-6,10,12-13H2,1-2H3.
What are the key properties of 2-octan-3-yl-3,4-dihydroisoquinolin-1-one?
2-octan-3-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 259.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octan-3-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175931535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).