2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C26H23F3N2O3S — CID 69450799

IUPAC2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccc(C(F)(F)F)cc31)CC2
InChIInChI=1S/C26H23F3N2O3S/c1-33-21-11-16-9-10-30(14-17(16)12-22(21)34-2)15-25(32)31-19-5-3-4-6-23(19)35-24-8-7-18(13-20(24)31)26(27,28)29/h3-8,11-13H,9-10,14-15H2,1-2H3
InChIKeyHIQXZVRHRFDSGX-UHFFFAOYSA-N
MW500.54 g/mol
LogP5.91
Rot. Bonds4

About 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 69450799) has the molecular formula C26H23F3N2O3S and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID69450799
Molecular FormulaC26H23F3N2O3S
Molecular Weight500.54 g/mol
Exact Mass500.14
IUPAC Name2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccc(C(F)(F)F)cc31)CC2
InChIInChI=1S/C26H23F3N2O3S/c1-33-21-11-16-9-10-30(14-17(16)12-22(21)34-2)15-25(32)31-19-5-3-4-6-23(19)35-24-8-7-18(13-20(24)31)26(27,28)29/h3-8,11-13H,9-10,14-15H2,1-2H3
InChIKeyHIQXZVRHRFDSGX-UHFFFAOYSA-N
XLogP5.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone with MolForge

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Related Compounds

1-(2-acetylphenothiazin-10-yl)-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 69448986
2-(4-hydroxypiperidin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1114039
3-(4-methylpiperazin-1-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;dihydrochloride
CID 2834211
1-[2-(trifluoromethyl)phenothiazin-10-yl]butan-1-one
CID 154359839
2-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 3135459
[2-oxo-2-[2-(trifluoromethyl)phenothiazin-10-yl]ethyl] nitrate
CID 90480433
3-amino-1-[2-(trifluoromethyl)phenothiazin-10-yl]propan-1-one;hydrochloride
CID 146050838
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl chloride
CID 142769161
diethyl-[3-oxo-3-[2-(trifluoromethyl)phenothiazin-10-yl]propyl]azanium chloride
CID 43834220
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 8871575
2-[5-(4-fluorophenyl)tetrazol-2-yl]-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
CID 1166112
2-morpholin-4-ium-4-yl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone chloride
CID 43834407

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 69450799) is 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is COc1cc2c(cc1OC)CN(CC(=O)N1c3ccccc3Sc3ccc(C(F)(F)F)cc31)CC2.
What is the InChIKey of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is HIQXZVRHRFDSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O3S/c1-33-21-11-16-9-10-30(14-17(16)12-22(21)34-2)15-25(32)31-19-5-3-4-6-23(19)35-24-8-7-18(13-20(24)31)26(27,28)29/h3-8,11-13H,9-10,14-15H2,1-2H3.
What are the key properties of 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 500.54 g/mol, XLogP of 5.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 69450799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).