4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C17H17BrN2O — CID 22597703

IUPAC4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3ccc(Br)cc3)cc2C1
InChIInChI=1S/C17H17BrN2O/c1-20-9-8-12-4-7-16(10-14(12)11-20)19-17(21)13-2-5-15(18)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyVMDQANROYLHECX-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.69
Rot. Bonds2

About 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 22597703) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID22597703
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3ccc(Br)cc3)cc2C1
InChIInChI=1S/C17H17BrN2O/c1-20-9-8-12-4-7-16(10-14(12)11-20)19-17(21)13-2-5-15(18)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,19,21)
InChIKeyVMDQANROYLHECX-UHFFFAOYSA-N
XLogP3.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
4-bromo-N-(2,3,4,5-tetrahydro-1H-3-benzazepin-3-ium-7-yl)benzamide
CID 117071799
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
3-(2,2-dimethylpropanoyl)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide;hydrochloride
CID 142644342
2-bromo-5-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597747
4-bromo-N-(2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930632
4-bromo-N-[4-methyl-3-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 22414591
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-[(2-methylpropan-2-yl)oxy]benzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzamide
CID 161073384
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597780
4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1,1,2,2,2-pentafluoroethyl)benzamide;hydrochloride
CID 22597764
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 22597703) is 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CN1CCc2ccc(NC(=O)c3ccc(Br)cc3)cc2C1.
What is the InChIKey of 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is VMDQANROYLHECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c1-20-9-8-12-4-7-16(10-14(12)11-20)19-17(21)13-2-5-15(18)6-3-13/h2-7,10H,8-9,11H2,1H3,(H,19,21).
What are the key properties of 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 345.24 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 22597703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).