1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

C23H30FNO2 — CID 11696400

IUPAC1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCN1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1
InChIInChI=1S/C23H30FNO2/c1-4-5-6-7-13-25-14-12-18-15-21(26-2)22(27-3)16-20(18)23(25)17-8-10-19(24)11-9-17/h8-11,15-16,23H,4-7,12-14H2,1-3H3
InChIKeyXFQVXLGJJSUUTM-UHFFFAOYSA-N
MW371.50 g/mol
LogP5.37
Rot. Bonds8

About 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 11696400) has the molecular formula C23H30FNO2 and a molecular weight of 371.50 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
PubChem CID11696400
Molecular FormulaC23H30FNO2
Molecular Weight371.50 g/mol
Exact Mass371.23
IUPAC Name1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCCCCN1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1
InChIInChI=1S/C23H30FNO2/c1-4-5-6-7-13-25-14-12-18-15-21(26-2)22(27-3)16-20(18)23(25)17-8-10-19(24)11-9-17/h8-11,15-16,23H,4-7,12-14H2,1-3H3
InChIKeyXFQVXLGJJSUUTM-UHFFFAOYSA-N
XLogP5.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.50
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetonitrile
CID 11529933
2-[(4-fluorophenyl)methyl]-6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinoline
CID 24756739
8-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)octanoic acid
CID 22662976
(1S)-2-hept-6-ynyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 11428474
[(1S)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 155551693
2-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 4711763
1-[6,7-dimethoxy-1-(4-methoxyphenyl)-3,4-dihydro-1H-isoquinolin-2-yl]pentan-1-one
CID 46095278
[1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-naphthalen-1-ylmethanone
CID 46095261
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
1-(4-chlorophenyl)-2-[(2-fluorophenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 174547872
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
3-[[(1R)-1-(4-fluorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]propanoic acid
CID 40640753

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline (CID 11696400) is 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is CCCCCCN1CCc2cc(OC)c(OC)cc2C1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is XFQVXLGJJSUUTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FNO2/c1-4-5-6-7-13-25-14-12-18-15-21(26-2)22(27-3)16-20(18)23(25)17-8-10-19(24)11-9-17/h8-11,15-16,23H,4-7,12-14H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline?
1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 371.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-hexyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11696400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).