1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

C23H28FNO4 — CID 7096253

IUPAC1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C23H28FNO4/c1-23(2,3)22(26)25-11-10-15-12-20(27-4)21(28-5)13-18(15)19(25)14-29-17-8-6-16(24)7-9-17/h6-9,12-13,19H,10-11,14H2,1-5H3/t19-/m0/s1
InChIKeyHABXGOAERYXJHT-IBGZPJMESA-N
MW401.48 g/mol
LogP4.39
Rot. Bonds5

About 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one

1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 7096253) has the molecular formula C23H28FNO4 and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
PubChem CID7096253
Molecular FormulaC23H28FNO4
Molecular Weight401.48 g/mol
Exact Mass401.20
IUPAC Name1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2
InChIInChI=1S/C23H28FNO4/c1-23(2,3)22(26)25-11-10-15-12-20(27-4)21(28-5)13-18(15)19(25)14-29-17-8-6-16(24)7-9-17/h6-9,12-13,19H,10-11,14H2,1-5H3/t19-/m0/s1
InChIKeyHABXGOAERYXJHT-IBGZPJMESA-N
XLogP4.39
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-(2,2-dimethylpropanoyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5008618
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 41048804
[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
1-[6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-fluorophenyl)sulfanylethanone
CID 43949183
2-cyclohexyl-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 23908753
ethyl 4-[[2-[2-(4-fluorophenyl)acetyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]benzoate
CID 5129248
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-phenylprop-2-en-1-one
CID 6162212
(E)-1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 43948784
(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-N-phenyl-3,4-dihydro-1H-isoquinoline-2-carbothioamide
CID 2153316
(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048802

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one (CID 7096253) is 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)C(C)(C)C)CC2.
What is the InChIKey of 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is HABXGOAERYXJHT-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28FNO4/c1-23(2,3)22(26)25-11-10-15-12-20(27-4)21(28-5)13-18(15)19(25)14-29-17-8-6-16(24)7-9-17/h6-9,12-13,19H,10-11,14H2,1-5H3/t19-/m0/s1.
What are the key properties of 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one?
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 401.48 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 7096253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).