6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

C20H24FNO3 — CID 4530162

IUPAC6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(OC)c(F)c1)NCC2
InChIInChI=1S/C20H24FNO3/c1-4-24-18-11-13-8-9-22-20(15(13)12-19(18)25-5-2)14-6-7-17(23-3)16(21)10-14/h6-7,10-12,20,22H,4-5,8-9H2,1-3H3
InChIKeyYHARYKQIYDXAMR-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.87
Rot. Bonds6

About 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline

6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline (PubChem CID 4530162) has the molecular formula C20H24FNO3 and a molecular weight of 345.41 g/mol. Its IUPAC name is 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
PubChem CID4530162
Molecular FormulaC20H24FNO3
Molecular Weight345.41 g/mol
Exact Mass345.17
IUPAC Name6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
SMILESCCOc1cc2c(cc1OCC)C(c1ccc(OC)c(F)c1)NCC2
InChIInChI=1S/C20H24FNO3/c1-4-24-18-11-13-8-9-22-20(15(13)12-19(18)25-5-2)14-6-7-17(23-3)16(21)10-14/h6-7,10-12,20,22H,4-5,8-9H2,1-3H3
InChIKeyYHARYKQIYDXAMR-UHFFFAOYSA-N
XLogP3.87
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
6-ethoxy-1-(4-ethoxy-3-methoxyphenyl)-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 4318685
1-(3,4-dimethoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3351200
(1S)-1-(3,4-dimethoxyphenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 729177
5-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672700
N,N-diethyl-2-[[1-(3-fluoro-4-methoxyphenyl)-6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl]oxy]ethanamine
CID 3954155
1-(3-tert-butyl-4-methoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3931167
4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]-2-methoxyphenol
CID 672690
1-(4-chlorophenyl)-6-ethoxy-7-methoxy-1,2,3,4-tetrahydroisoquinoline;hydrochloride
CID 90485258
(1S)-1-(3,4-dimethylphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 672749
1-(4-bromophenyl)-7-ethoxy-6-methoxy-1,2,3,4-tetrahydroisoquinoline
CID 5105093
7-ethoxy-6-methoxy-1-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
CID 3261265

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline (CID 4530162) is 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline is CCOc1cc2c(cc1OCC)C(c1ccc(OC)c(F)c1)NCC2.
What is the InChIKey of 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is YHARYKQIYDXAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3/c1-4-24-18-11-13-8-9-22-20(15(13)12-19(18)25-5-2)14-6-7-17(23-3)16(21)10-14/h6-7,10-12,20,22H,4-5,8-9H2,1-3H3.
What are the key properties of 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline?
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 345.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 4530162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).