1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone

C21H24BrNO2 — CID 69451748

IUPAC1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
SMILESCOc1ccc(Br)c2c1CCN(C(=O)Cc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C21H24BrNO2/c1-14(2)16-6-4-15(5-7-16)12-21(24)23-11-10-17-18(13-23)19(22)8-9-20(17)25-3/h4-9,14H,10-13H2,1-3H3
InChIKeyURZHPIBIWZFOGY-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.71
Rot. Bonds4

About 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone

1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone (PubChem CID 69451748) has the molecular formula C21H24BrNO2 and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone.

Molecular Properties

Compound Name1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
PubChem CID69451748
Molecular FormulaC21H24BrNO2
Molecular Weight402.33 g/mol
Exact Mass401.10
IUPAC Name1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone
SMILESCOc1ccc(Br)c2c1CCN(C(=O)Cc1ccc(C(C)C)cc1)C2
InChIInChI=1S/C21H24BrNO2/c1-14(2)16-6-4-15(5-7-16)12-21(24)23-11-10-17-18(13-23)19(22)8-9-20(17)25-3/h4-9,14H,10-13H2,1-3H3
InChIKeyURZHPIBIWZFOGY-UHFFFAOYSA-N
XLogP4.71
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone with MolForge

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Related Compounds

1-(6-bromo-9-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-hydroxyethanone
CID 136545935
2-(4-aminophenyl)-1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone;azane
CID 69447447
1-(azetidin-1-yl)-2-(3-methoxy-4-propan-2-ylphenyl)ethanone;1-(azetidin-1-yl)-2-(4-propan-2-ylphenyl)ethanone;2-(3-methoxy-4-propan-2-ylphenyl)-1-pyrrolidin-1-ylethanone
CID 159552908
2-chloro-1-(5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 166415824
2-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 82582275
1-[5-methoxy-8-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-nitrophenyl)ethanone
CID 69443947
2-(4-methoxy-3-propan-2-ylphenyl)-1-piperidin-1-ylethanone
CID 110767571
1-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119694098
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
2-(4-aminophenyl)-1-(4-hydroxy-5,8-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone;hydrochloride
CID 119694097

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone?
The IUPAC name of 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone (CID 69451748) is 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone.
What is the SMILES notation for 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone?
The canonical SMILES for 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone is COc1ccc(Br)c2c1CCN(C(=O)Cc1ccc(C(C)C)cc1)C2.
What is the InChIKey of 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone?
The InChIKey is URZHPIBIWZFOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO2/c1-14(2)16-6-4-15(5-7-16)12-21(24)23-11-10-17-18(13-23)19(22)8-9-20(17)25-3/h4-9,14H,10-13H2,1-3H3.
What are the key properties of 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone?
1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone has a molecular weight of 402.33 g/mol, XLogP of 4.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-propan-2-ylphenyl)ethanone is sourced from PubChem (CID 69451748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).