1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone

C22H27FN2O3 — CID 27126970

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)[C@@H](C)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H27FN2O3/c1-15(16-5-7-19(23)8-6-16)24(2)14-22(26)25-10-9-17-11-20(27-3)21(28-4)12-18(17)13-25/h5-8,11-12,15H,9-10,13-14H2,1-4H3/t15-/m0/s1
InChIKeyUBQHJTOOEIEWMV-HNNXBMFYSA-N
MW386.47 g/mol
LogP3.42
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone (PubChem CID 27126970) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
PubChem CID27126970
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN(C)[C@@H](C)c1ccc(F)cc1)CC2
InChIInChI=1S/C22H27FN2O3/c1-15(16-5-7-19(23)8-6-16)24(2)14-22(26)25-10-9-17-11-20(27-3)21(28-4)12-18(17)13-25/h5-8,11-12,15H,9-10,13-14H2,1-4H3/t15-/m0/s1
InChIKeyUBQHJTOOEIEWMV-HNNXBMFYSA-N
XLogP3.42
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone with MolForge

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Related Compounds

N-butan-2-yl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]acetamide
CID 113159083
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-propan-2-ylanilino)propan-1-one
CID 109031201
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(2,3,4,5,6-pentafluorophenyl)ethanone
CID 18206374
2-[(3-chlorophenyl)methyl-methylamino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26512469
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[methyl-[[2-(trifluoromethoxy)phenyl]methyl]amino]ethanone
CID 32544513
N-hydroxy-6,7-dimethoxy-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 15675506
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 8636695
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-[3-(dimethylamino)propyl]acetamide
CID 113160838
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylthiophene-2-carboxamide
CID 55605437
2-[[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817464
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone (CID 27126970) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone is COc1cc2c(cc1OC)CN(C(=O)CN(C)[C@@H](C)c1ccc(F)cc1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone?
The InChIKey is UBQHJTOOEIEWMV-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-15(16-5-7-19(23)8-6-16)24(2)14-22(26)25-10-9-17-11-20(27-3)21(28-4)12-18(17)13-25/h5-8,11-12,15H,9-10,13-14H2,1-4H3/t15-/m0/s1.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone has a molecular weight of 386.47 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[[(1S)-1-(4-fluorophenyl)ethyl]-methylamino]ethanone is sourced from PubChem (CID 27126970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).