[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

C28H30FNO7 — CID 41048804

IUPAC[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC2
InChIInChI=1S/C28H30FNO7/c1-32-23-12-17-10-11-30(28(31)18-13-25(34-3)27(36-5)26(14-18)35-4)22(21(17)15-24(23)33-2)16-37-20-8-6-19(29)7-9-20/h6-9,12-15,22H,10-11,16H2,1-5H3/t22-/m0/s1
InChIKeyBJVINARZEAYJKF-QFIPXVFZSA-N
MW511.55 g/mol
LogP4.69
Rot. Bonds9

About [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone

[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 41048804) has the molecular formula C28H30FNO7 and a molecular weight of 511.55 g/mol. Its IUPAC name is [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID41048804
Molecular FormulaC28H30FNO7
Molecular Weight511.55 g/mol
Exact Mass511.20
IUPAC Name[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC2
InChIInChI=1S/C28H30FNO7/c1-32-23-12-17-10-11-30(28(31)18-13-25(34-3)27(36-5)26(14-18)35-4)22(21(17)15-24(23)33-2)16-37-20-8-6-19(29)7-9-20/h6-9,12-15,22H,10-11,16H2,1-5H3/t22-/m0/s1
InChIKeyBJVINARZEAYJKF-QFIPXVFZSA-N
XLogP4.69
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylphenyl)methanone
CID 4105989
1-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 7096253
[6,7-dimethoxy-1-[[3-(trifluoromethyl)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 4097909
3-chloro-1-[(1S)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 7096255
1-[1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-methoxyphenyl)ethanone
CID 4617263
[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-2-ylmethanone
CID 41048830
(3,5-dimethoxyphenyl)-[6,7-dimethoxy-1-[(4-propan-2-ylphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 43948826
(3,4-diethoxyphenyl)-[(1S)-6,7-dimethoxy-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048835
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
(2-chloro-5-nitrophenyl)-[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 41048802
[1-[(3,5-dimethylphenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3-fluorophenyl)methanone
CID 3647250

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 41048804) is [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc2c(cc1OC)[C@H](COc1ccc(F)cc1)N(C(=O)c1cc(OC)c(OC)c(OC)c1)CC2.
What is the InChIKey of [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is BJVINARZEAYJKF-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30FNO7/c1-32-23-12-17-10-11-30(28(31)18-13-25(34-3)27(36-5)26(14-18)35-4)22(21(17)15-24(23)33-2)16-37-20-8-6-19(29)7-9-20/h6-9,12-15,22H,10-11,16H2,1-5H3/t22-/m0/s1.
What are the key properties of [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone?
[(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 511.55 g/mol, XLogP of 4.69, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(4-fluorophenoxy)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 41048804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).