4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline

C24H30ClFN2O — CID 11668849

IUPAC4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(Cl)c2)C1
InChIInChI=1S/C24H30ClFN2O/c1-27-16-19-15-22(29-13-3-10-28-11-8-21(26)9-12-28)6-7-23(19)24(17-27)18-4-2-5-20(25)14-18/h2,4-7,14-15,21,24H,3,8-13,16-17H2,1H3
InChIKeyUHXAVJMDFYIMLP-UHFFFAOYSA-N
MW416.97 g/mol
LogP5.12
Rot. Bonds6

About 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline

4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11668849) has the molecular formula C24H30ClFN2O and a molecular weight of 416.97 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11668849
Molecular FormulaC24H30ClFN2O
Molecular Weight416.97 g/mol
Exact Mass416.20
IUPAC Name4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(Cl)c2)C1
InChIInChI=1S/C24H30ClFN2O/c1-27-16-19-15-22(29-13-3-10-28-11-8-21(26)9-12-28)6-7-23(19)24(17-27)18-4-2-5-20(25)14-18/h2,4-7,14-15,21,24H,3,8-13,16-17H2,1H3
InChIKeyUHXAVJMDFYIMLP-UHFFFAOYSA-N
XLogP5.12
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.97
LogP ≤ 55.12
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11668849) is 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline is CN1Cc2cc(OCCCN3CCC(F)CC3)ccc2C(c2cccc(Cl)c2)C1.
What is the InChIKey of 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is UHXAVJMDFYIMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClFN2O/c1-27-16-19-15-22(29-13-3-10-28-11-8-21(26)9-12-28)6-7-23(19)24(17-27)18-4-2-5-20(25)14-18/h2,4-7,14-15,21,24H,3,8-13,16-17H2,1H3.
What are the key properties of 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline?
4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 416.97 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-7-[3-(4-fluoropiperidin-1-yl)propoxy]-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11668849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).