2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one

C18H18BrNO — CID 65014309

IUPAC2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC(CBr)c1ccccc1
InChIInChI=1S/C18H18BrNO/c19-12-16(14-6-2-1-3-7-14)13-20-11-10-15-8-4-5-9-17(15)18(20)21/h1-9,16H,10-13H2
InChIKeyDFZRUHCSIUCUGM-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.86
Rot. Bonds4

About 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one

2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 65014309) has the molecular formula C18H18BrNO and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one
PubChem CID65014309
Molecular FormulaC18H18BrNO
Molecular Weight344.25 g/mol
Exact Mass343.06
IUPAC Name2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one
SMILESO=C1c2ccccc2CCN1CC(CBr)c1ccccc1
InChIInChI=1S/C18H18BrNO/c19-12-16(14-6-2-1-3-7-14)13-20-11-10-15-8-4-5-9-17(15)18(20)21/h1-9,16H,10-13H2
InChIKeyDFZRUHCSIUCUGM-UHFFFAOYSA-N
XLogP3.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one (CID 65014309) is 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one is O=C1c2ccccc2CCN1CC(CBr)c1ccccc1.
What is the InChIKey of 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is DFZRUHCSIUCUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO/c19-12-16(14-6-2-1-3-7-14)13-20-11-10-15-8-4-5-9-17(15)18(20)21/h1-9,16H,10-13H2.
What are the key properties of 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one?
2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 344.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-phenylpropyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 65014309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).