(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

C25H27FNO3+ — CID 6960946

IUPAC(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(F)c(Oc3ccccc3)c1)[NH2+]CC2
InChIInChI=1S/C25H26FNO3/c1-3-28-23-14-17-12-13-27-25(20(17)16-24(23)29-4-2)18-10-11-21(26)22(15-18)30-19-8-6-5-7-9-19/h5-11,14-16,25,27H,3-4,12-13H2,1-2H3/p+1/t25-/m1/s1
InChIKeyLDMXEAMEMHPUAB-RUZDIDTESA-O
MW408.49 g/mol
LogP4.62
Rot. Bonds7

About (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium

(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (PubChem CID 6960946) has the molecular formula C25H27FNO3+ and a molecular weight of 408.49 g/mol. Its IUPAC name is (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.

Molecular Properties

Compound Name(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
PubChem CID6960946
Molecular FormulaC25H27FNO3+
Molecular Weight408.49 g/mol
Exact Mass408.20
IUPAC Name(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
SMILESCCOc1cc2c(cc1OCC)[C@@H](c1ccc(F)c(Oc3ccccc3)c1)[NH2+]CC2
InChIInChI=1S/C25H26FNO3/c1-3-28-23-14-17-12-13-27-25(20(17)16-24(23)29-4-2)18-10-11-21(26)22(15-18)30-19-8-6-5-7-9-19/h5-11,14-16,25,27H,3-4,12-13H2,1-2H3/p+1/t25-/m1/s1
InChIKeyLDMXEAMEMHPUAB-RUZDIDTESA-O
XLogP4.62
TPSA44.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium with MolForge

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Related Compounds

(1R)-6,7-diethoxy-1-(3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919732
(1S)-1-(2,3-difluorophenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6919756
(1S)-1-(1,3-benzodioxol-5-yl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6929299
(1R)-6,7-diethoxy-1-[2-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6973816
(1R)-6,7-dimethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921357
(2R)-2-[4-[(1S)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]-2-methoxyphenoxy]propanoate
CID 7290146
(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium
CID 6921364
6,7-diethoxy-1-(4-fluoro-3-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4662563
(1R)-6,7-diethoxy-1-phenyl-1,2,3,4-tetrahydroisoquinoline
CID 672733
2-[(1R)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-1-yl]acetonitrile
CID 7157148
(1R)-6,7-diethoxy-1-(4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 672677
6,7-diethoxy-1-(3-fluoro-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 4530162

Frequently Asked Questions

What is the IUPAC name of (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The IUPAC name of (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium (CID 6960946) is (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium.
What is the SMILES notation for (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The canonical SMILES for (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is CCOc1cc2c(cc1OCC)[C@@H](c1ccc(F)c(Oc3ccccc3)c1)[NH2+]CC2.
What is the InChIKey of (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
The InChIKey is LDMXEAMEMHPUAB-RUZDIDTESA-O. The full InChI is InChI=1S/C25H26FNO3/c1-3-28-23-14-17-12-13-27-25(20(17)16-24(23)29-4-2)18-10-11-21(26)22(15-18)30-19-8-6-5-7-9-19/h5-11,14-16,25,27H,3-4,12-13H2,1-2H3/p+1/t25-/m1/s1.
What are the key properties of (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium?
(1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium has a molecular weight of 408.49 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6,7-diethoxy-1-(4-fluoro-3-phenoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-2-ium is sourced from PubChem (CID 6960946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).