1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C19H20BrNO3 — CID 3113915

IUPAC1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(c1cccc(Br)c1)N(C(C)=O)CC2
InChIInChI=1S/C19H20BrNO3/c1-12(22)21-8-7-13-10-17(23-2)18(24-3)11-16(13)19(21)14-5-4-6-15(20)9-14/h4-6,9-11,19H,7-8H2,1-3H3
InChIKeyRCBMWVWYNXUZBI-UHFFFAOYSA-N
MW390.28 g/mol
LogP3.96
Rot. Bonds3

About 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 3113915) has the molecular formula C19H20BrNO3 and a molecular weight of 390.28 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID3113915
Molecular FormulaC19H20BrNO3
Molecular Weight390.28 g/mol
Exact Mass389.06
IUPAC Name1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)C(c1cccc(Br)c1)N(C(C)=O)CC2
InChIInChI=1S/C19H20BrNO3/c1-12(22)21-8-7-13-10-17(23-2)18(24-3)11-16(13)19(21)14-5-4-6-15(20)9-14/h4-6,9-11,19H,7-8H2,1-3H3
InChIKeyRCBMWVWYNXUZBI-UHFFFAOYSA-N
XLogP3.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
1-[(1S)-1-(3-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 672629
1-[(1R)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240393
1-[(1S)-1-(4-hydroxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 95240392
1-(6,7-dimethoxy-1-pyridin-4-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46967402
1-[(1R)-1-(4-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 40514092
1-[6,7-dimethoxy-1-(4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 2828613
4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
CID 163117846
1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 1069758
1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 21486964
methyl (1S)-1-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 7450865

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 3113915) is 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)C(c1cccc(Br)c1)N(C(C)=O)CC2.
What is the InChIKey of 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is RCBMWVWYNXUZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO3/c1-12(22)21-8-7-13-10-17(23-2)18(24-3)11-16(13)19(21)14-5-4-6-15(20)9-14/h4-6,9-11,19H,7-8H2,1-3H3.
What are the key properties of 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 390.28 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 3113915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).