6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

C15H18BrNO2 — CID 168868444

IUPAC6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Br)cc2CCN1CC1CCOCC1
InChIInChI=1S/C15H18BrNO2/c16-13-1-2-14-12(9-13)3-6-17(15(14)18)10-11-4-7-19-8-5-11/h1-2,9,11H,3-8,10H2
InChIKeyIOLILAMYSRBKQC-UHFFFAOYSA-N
MW324.22 g/mol
LogP2.87
Rot. Bonds2

About 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one

6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 168868444) has the molecular formula C15H18BrNO2 and a molecular weight of 324.22 g/mol. Its IUPAC name is 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID168868444
Molecular FormulaC15H18BrNO2
Molecular Weight324.22 g/mol
Exact Mass323.05
IUPAC Name6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccc(Br)cc2CCN1CC1CCOCC1
InChIInChI=1S/C15H18BrNO2/c16-13-1-2-14-12(9-13)3-6-17(15(14)18)10-11-4-7-19-8-5-11/h1-2,9,11H,3-8,10H2
InChIKeyIOLILAMYSRBKQC-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 168868444) is 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccc(Br)cc2CCN1CC1CCOCC1.
What is the InChIKey of 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is IOLILAMYSRBKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO2/c16-13-1-2-14-12(9-13)3-6-17(15(14)18)10-11-4-7-19-8-5-11/h1-2,9,11H,3-8,10H2.
What are the key properties of 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one?
6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 324.22 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(oxan-4-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 168868444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).