2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one

C27H27FN2O2 — CID 21455009

IUPAC2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H27FN2O2/c28-22-11-9-19(10-12-22)7-8-20-13-15-29(16-14-20)17-18-30-26(31)23-5-1-3-21-4-2-6-24(25(21)23)27(30)32/h1-6,9-13,26,31H,7-8,14-18H2
InChIKeyMOKBZSZRBVGBDI-UHFFFAOYSA-N
MW430.52 g/mol
LogP4.69
Rot. Bonds6

About 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one

2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (PubChem CID 21455009) has the molecular formula C27H27FN2O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
PubChem CID21455009
Molecular FormulaC27H27FN2O2
Molecular Weight430.52 g/mol
Exact Mass430.21
IUPAC Name2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(CCc2ccc(F)cc2)CC1
InChIInChI=1S/C27H27FN2O2/c28-22-11-9-19(10-12-22)7-8-20-13-15-29(16-14-20)17-18-30-26(31)23-5-1-3-21-4-2-6-24(25(21)23)27(30)32/h1-6,9-13,26,31H,7-8,14-18H2
InChIKeyMOKBZSZRBVGBDI-UHFFFAOYSA-N
XLogP4.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (CID 21455009) is 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(CCc2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The InChIKey is MOKBZSZRBVGBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN2O2/c28-22-11-9-19(10-12-22)7-8-20-13-15-29(16-14-20)17-18-30-26(31)23-5-1-3-21-4-2-6-24(25(21)23)27(30)32/h1-6,9-13,26,31H,7-8,14-18H2.
What are the key properties of 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one has a molecular weight of 430.52 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(4-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 21455009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).