2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C17H16BrNO — CID 670093

IUPAC2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16BrNO/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h1-8H,9-12H2
InChIKeyZAGRKFRZHVHDFS-UHFFFAOYSA-N
MW330.23 g/mol
LogP3.58
Rot. Bonds2

About 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 670093) has the molecular formula C17H16BrNO and a molecular weight of 330.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID670093
Molecular FormulaC17H16BrNO
Molecular Weight330.23 g/mol
Exact Mass329.04
IUPAC Name2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESO=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1
InChIInChI=1S/C17H16BrNO/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h1-8H,9-12H2
InChIKeyZAGRKFRZHVHDFS-UHFFFAOYSA-N
XLogP3.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.23
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 670093) is 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is O=C(Cc1ccc(Br)cc1)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ZAGRKFRZHVHDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h1-8H,9-12H2.
What are the key properties of 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 330.23 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 670093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).