2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one

C22H20FNO3 — CID 7293053

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2CCc3ccccc3C2)occ1OCc1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c23-19-7-5-16(6-8-19)14-27-22-15-26-20(11-21(22)25)13-24-10-9-17-3-1-2-4-18(17)12-24/h1-8,11,15H,9-10,12-14H2
InChIKeyHCSUNWYPNRBPIN-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.92
Rot. Bonds5

About 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one

2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one (PubChem CID 7293053) has the molecular formula C22H20FNO3 and a molecular weight of 365.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one
PubChem CID7293053
Molecular FormulaC22H20FNO3
Molecular Weight365.40 g/mol
Exact Mass365.14
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one
SMILESO=c1cc(CN2CCc3ccccc3C2)occ1OCc1ccc(F)cc1
InChIInChI=1S/C22H20FNO3/c23-19-7-5-16(6-8-19)14-27-22-15-26-20(11-21(22)25)13-24-10-9-17-3-1-2-4-18(17)12-24/h1-8,11,15H,9-10,12-14H2
InChIKeyHCSUNWYPNRBPIN-UHFFFAOYSA-N
XLogP3.92
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one (CID 7293053) is 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one is O=c1cc(CN2CCc3ccccc3C2)occ1OCc1ccc(F)cc1.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one?
The InChIKey is HCSUNWYPNRBPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3/c23-19-7-5-16(6-8-19)14-27-22-15-26-20(11-21(22)25)13-24-10-9-17-3-1-2-4-18(17)12-24/h1-8,11,15H,9-10,12-14H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one?
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one has a molecular weight of 365.40 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-[(4-fluorophenyl)methoxy]pyran-4-one is sourced from PubChem (CID 7293053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).