3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline

C20H22FNO — CID 155125249

IUPAC3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline
SMILESCCCCC1Cc2cc(OC)ccc2C(c2ccc(F)cc2)=N1
InChIInChI=1S/C20H22FNO/c1-3-4-5-17-12-15-13-18(23-2)10-11-19(15)20(22-17)14-6-8-16(21)9-7-14/h6-11,13,17H,3-5,12H2,1-2H3
InChIKeyHTHLYBKNGLXZGB-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.79
Rot. Bonds5

About 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline

3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline (PubChem CID 155125249) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline.

Molecular Properties

Compound Name3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline
PubChem CID155125249
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Name3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline
SMILESCCCCC1Cc2cc(OC)ccc2C(c2ccc(F)cc2)=N1
InChIInChI=1S/C20H22FNO/c1-3-4-5-17-12-15-13-18(23-2)10-11-19(15)20(22-17)14-6-8-16(21)9-7-14/h6-11,13,17H,3-5,12H2,1-2H3
InChIKeyHTHLYBKNGLXZGB-UHFFFAOYSA-N
XLogP4.79
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline?
The IUPAC name of 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline (CID 155125249) is 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline.
What is the SMILES notation for 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline?
The canonical SMILES for 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline is CCCCC1Cc2cc(OC)ccc2C(c2ccc(F)cc2)=N1.
What is the InChIKey of 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline?
The InChIKey is HTHLYBKNGLXZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO/c1-3-4-5-17-12-15-13-18(23-2)10-11-19(15)20(22-17)14-6-8-16(21)9-7-14/h6-11,13,17H,3-5,12H2,1-2H3.
What are the key properties of 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline?
3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline has a molecular weight of 311.40 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-fluorophenyl)-6-methoxy-3,4-dihydroisoquinoline is sourced from PubChem (CID 155125249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).