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

C25H23FN2O2 — CID 21455006

IUPAC2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN2O2/c26-20-9-7-17(8-10-20)18-11-13-27(14-12-18)15-16-28-24(29)21-5-1-3-19-4-2-6-22(23(19)21)25(28)30/h1-11,24,29H,12-16H2
InChIKeyADACXDAZLSYEEF-UHFFFAOYSA-N
MW402.47 g/mol
LogP4.21
Rot. Bonds4

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

2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (PubChem CID 21455006) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
PubChem CID21455006
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C25H23FN2O2/c26-20-9-7-17(8-10-20)18-11-13-27(14-12-18)15-16-28-24(29)21-5-1-3-19-4-2-6-22(23(19)21)25(28)30/h1-11,24,29H,12-16H2
InChIKeyADACXDAZLSYEEF-UHFFFAOYSA-N
XLogP4.21
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one (CID 21455006) is 2-[2-[4-(4-fluorophenyl)-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-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is O=C1c2cccc3cccc(c23)C(O)N1CCN1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
The InChIKey is ADACXDAZLSYEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c26-20-9-7-17(8-10-20)18-11-13-27(14-12-18)15-16-28-24(29)21-5-1-3-19-4-2-6-22(23(19)21)25(28)30/h1-11,24,29H,12-16H2.
What are the key properties of 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one?
2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one has a molecular weight of 402.47 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]-3-hydroxy-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 21455006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).