3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide

C19H18F2N2O3 — CID 22641905

IUPAC3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESNC(=O)CCN1CCc2cc(OCc3cccc(F)c3F)ccc2C1=O
InChIInChI=1S/C19H18F2N2O3/c20-16-3-1-2-13(18(16)21)11-26-14-4-5-15-12(10-14)6-8-23(19(15)25)9-7-17(22)24/h1-5,10H,6-9,11H2,(H2,22,24)
InChIKeyZQMFOIDXLFUTDJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.42
Rot. Bonds6

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

3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (PubChem CID 22641905) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
PubChem CID22641905
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESNC(=O)CCN1CCc2cc(OCc3cccc(F)c3F)ccc2C1=O
InChIInChI=1S/C19H18F2N2O3/c20-16-3-1-2-13(18(16)21)11-26-14-4-5-15-12(10-14)6-8-23(19(15)25)9-7-17(22)24/h1-5,10H,6-9,11H2,(H2,22,24)
InChIKeyZQMFOIDXLFUTDJ-UHFFFAOYSA-N
XLogP2.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The IUPAC name of 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (CID 22641905) is 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.
What is the SMILES notation for 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The canonical SMILES for 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is NC(=O)CCN1CCc2cc(OCc3cccc(F)c3F)ccc2C1=O.
What is the InChIKey of 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The InChIKey is ZQMFOIDXLFUTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c20-16-3-1-2-13(18(16)21)11-26-14-4-5-15-12(10-14)6-8-23(19(15)25)9-7-17(22)24/h1-5,10H,6-9,11H2,(H2,22,24).
What are the key properties of 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide has a molecular weight of 360.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,3-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 22641905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).