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

C17H22F3NO5 — CID 101215621

IUPAC1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1OC)C(CC(OC)OC)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H22F3NO5/c1-23-13-7-10-5-6-21(16(22)17(18,19)20)12(9-15(25-3)26-4)11(10)8-14(13)24-2/h7-8,12,15H,5-6,9H2,1-4H3
InChIKeyWHGZETPMEXXACX-UHFFFAOYSA-N
MW377.36 g/mol
LogP2.70
Rot. Bonds6

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

1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (PubChem CID 101215621) has the molecular formula C17H22F3NO5 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
PubChem CID101215621
Molecular FormulaC17H22F3NO5
Molecular Weight377.36 g/mol
Exact Mass377.15
IUPAC Name1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
SMILESCOc1cc2c(cc1OC)C(CC(OC)OC)N(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C17H22F3NO5/c1-23-13-7-10-5-6-21(16(22)17(18,19)20)12(9-15(25-3)26-4)11(10)8-14(13)24-2/h7-8,12,15H,5-6,9H2,1-4H3
InChIKeyWHGZETPMEXXACX-UHFFFAOYSA-N
XLogP2.70
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[6,7-dimethoxy-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-1-yl]but-2-enal
CID 44603626
1-[(1R)-1-[(2-ethynyl-4,5-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 102030479
1-[6,7-dimethoxy-1-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 10788438
2-[6,7-dimethoxy-2-(4-methylpentanoyl)-3,4-dihydro-1H-isoquinolin-1-yl]acetaldehyde
CID 75153778
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
ethyl (1S)-1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122202729
[6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
CID 110357541
1-[(1S)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 10430189
methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
(1S)-1-[(1S)-2-carbonochloridoyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl chloride
CID 101224182
2-[2-(2-cyclopentylideneacetyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 167836842

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone (CID 101215621) is 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is COc1cc2c(cc1OC)C(CC(OC)OC)N(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
The InChIKey is WHGZETPMEXXACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO5/c1-23-13-7-10-5-6-21(16(22)17(18,19)20)12(9-15(25-3)26-4)11(10)8-14(13)24-2/h7-8,12,15H,5-6,9H2,1-4H3.
What are the key properties of 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone?
1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone has a molecular weight of 377.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,2-dimethoxyethyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 101215621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).