1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C26H26BrNO2 — CID 11178762

IUPAC1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1Br)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26BrNO2/c1-18(29)28-14-13-21-15-24(27)26(30-2)17-23(21)25(28)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17,22,25H,13-14,16H2,1-2H3
InChIKeyYVSYOUFSYLMGEO-UHFFFAOYSA-N
MW464.40 g/mol
LogP6.13
Rot. Bonds5

About 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 11178762) has the molecular formula C26H26BrNO2 and a molecular weight of 464.40 g/mol. Its IUPAC name is 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID11178762
Molecular FormulaC26H26BrNO2
Molecular Weight464.40 g/mol
Exact Mass463.11
IUPAC Name1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1Br)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26BrNO2/c1-18(29)28-14-13-21-15-24(27)26(30-2)17-23(21)25(28)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17,22,25H,13-14,16H2,1-2H3
InChIKeyYVSYOUFSYLMGEO-UHFFFAOYSA-N
XLogP6.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.40
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone with MolForge

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Related Compounds

1-[1-(2,2-Diphenyl-ethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-ethanone
CID 11749479
2-[(2-Bromo-4-methylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370376
4-Bromo-13-methoxy-17-methyl-17-azatetracyclo[7.6.2.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 9884528
1-[1-(2,2-Diphenyl-ethyl)-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-ethanone
CID 44396136
2-(4-Bromo-benzyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-butan-1-one
CID 44359637
N-[1-[4-[[5-bromo-6-(cyclopropylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]acetamide
CID 118940250
N-[(1S)-1-[4-[(5-bromo-6-propan-2-yloxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]ethyl]acetamide
CID 118940301
1-[1-(2,2-Diphenyl-ethyl)-5-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-ethanone
CID 44396135
(3-bromophenyl)-[6-methoxy-1-[(E)-2-(4-methoxyphenyl)ethenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 71747288
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(diethylamino)ethanone
CID 16082982
1-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-piperidin-1-ylethanone
CID 16082986

Frequently Asked Questions

What is the IUPAC name of 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 11178762) is 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1Br)CCN(C(C)=O)C2CC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YVSYOUFSYLMGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrNO2/c1-18(29)28-14-13-21-15-24(27)26(30-2)17-23(21)25(28)16-22(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,17,22,25H,13-14,16H2,1-2H3.
What are the key properties of 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 464.40 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-bromo-1-(2,2-diphenylethyl)-7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 11178762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).