2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide

C25H23FN2O3 — CID 22641894

IUPAC2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1=O
InChIInChI=1S/C25H23FN2O3/c26-20-8-6-18(7-9-20)16-31-21-10-11-22-19(15-21)12-13-28(25(22)30)23(24(27)29)14-17-4-2-1-3-5-17/h1-11,15,23H,12-14,16H2,(H2,27,29)
InChIKeyDUWLTYZDMSTTLX-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.50
Rot. Bonds7

About 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide

2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide (PubChem CID 22641894) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide
PubChem CID22641894
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide
SMILESNC(=O)C(Cc1ccccc1)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1=O
InChIInChI=1S/C25H23FN2O3/c26-20-8-6-18(7-9-20)16-31-21-10-11-22-19(15-21)12-13-28(25(22)30)23(24(27)29)14-17-4-2-1-3-5-17/h1-11,15,23H,12-14,16H2,(H2,27,29)
InChIKeyDUWLTYZDMSTTLX-UHFFFAOYSA-N
XLogP3.50
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide?
The IUPAC name of 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide (CID 22641894) is 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide?
The canonical SMILES for 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide is NC(=O)C(Cc1ccccc1)N1CCc2cc(OCc3ccc(F)cc3)ccc2C1=O.
What is the InChIKey of 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide?
The InChIKey is DUWLTYZDMSTTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c26-20-8-6-18(7-9-20)16-31-21-10-11-22-19(15-21)12-13-28(25(22)30)23(24(27)29)14-17-4-2-1-3-5-17/h1-11,15,23H,12-14,16H2,(H2,27,29).
What are the key properties of 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide?
2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide has a molecular weight of 418.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 22641894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).