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

C20H20F3NO3 — CID 1069758

IUPAC1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1C(F)(F)F)N(C(C)=O)CC2
InChIInChI=1S/C20H20F3NO3/c1-12(25)24-9-8-13-10-17(26-2)18(27-3)11-15(13)19(24)14-6-4-5-7-16(14)20(21,22)23/h4-7,10-11,19H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyWJJJQGJYBREGHY-IBGZPJMESA-N
MW379.38 g/mol
LogP4.22
Rot. Bonds3

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

1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 1069758) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID1069758
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCOc1cc2c(cc1OC)[C@H](c1ccccc1C(F)(F)F)N(C(C)=O)CC2
InChIInChI=1S/C20H20F3NO3/c1-12(25)24-9-8-13-10-17(26-2)18(27-3)11-15(13)19(24)14-6-4-5-7-16(14)20(21,22)23/h4-7,10-11,19H,8-9H2,1-3H3/t19-/m0/s1
InChIKeyWJJJQGJYBREGHY-IBGZPJMESA-N
XLogP4.22
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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-[1-(4-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10916136
[(1S)-1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 92773371
1-[1-(3-bromophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 3113915
1-[1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbut-2-en-1-one
CID 46095711
4-[(1S)-2-acetyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-N-hydroxybenzeneamine oxide
CID 163117846
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 1069758) is 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is COc1cc2c(cc1OC)[C@H](c1ccccc1C(F)(F)F)N(C(C)=O)CC2.
What is the InChIKey of 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is WJJJQGJYBREGHY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-12(25)24-9-8-13-10-17(26-2)18(27-3)11-15(13)19(24)14-6-4-5-7-16(14)20(21,22)23/h4-7,10-11,19H,8-9H2,1-3H3/t19-/m0/s1.
What are the key properties of 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 379.38 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-6,7-dimethoxy-1-[2-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 1069758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).