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

C19H18F2N2O3 — CID 10451133

IUPAC2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)N1CCc2cc(OCc3ccc(F)c(F)c3)ccc2C1=O
InChIInChI=1S/C19H18F2N2O3/c1-11(18(22)24)23-7-6-13-9-14(3-4-15(13)19(23)25)26-10-12-2-5-16(20)17(21)8-12/h2-5,8-9,11H,6-7,10H2,1H3,(H2,22,24)
InChIKeyDHOUHDHHMBOHDG-UHFFFAOYSA-N
MW360.36 g/mol
LogP2.42
Rot. Bonds5

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

2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (PubChem CID 10451133) has the molecular formula C19H18F2N2O3 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.

Molecular Properties

Compound Name2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
PubChem CID10451133
Molecular FormulaC19H18F2N2O3
Molecular Weight360.36 g/mol
Exact Mass360.13
IUPAC Name2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide
SMILESCC(C(N)=O)N1CCc2cc(OCc3ccc(F)c(F)c3)ccc2C1=O
InChIInChI=1S/C19H18F2N2O3/c1-11(18(22)24)23-7-6-13-9-14(3-4-15(13)19(23)25)26-10-12-2-5-16(20)17(21)8-12/h2-5,8-9,11H,6-7,10H2,1H3,(H2,22,24)
InChIKeyDHOUHDHHMBOHDG-UHFFFAOYSA-N
XLogP2.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The IUPAC name of 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide (CID 10451133) is 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide.
What is the SMILES notation for 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The canonical SMILES for 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is CC(C(N)=O)N1CCc2cc(OCc3ccc(F)c(F)c3)ccc2C1=O.
What is the InChIKey of 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
The InChIKey is DHOUHDHHMBOHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O3/c1-11(18(22)24)23-7-6-13-9-14(3-4-15(13)19(23)25)26-10-12-2-5-16(20)17(21)8-12/h2-5,8-9,11H,6-7,10H2,1H3,(H2,22,24).
What are the key properties of 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide?
2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide has a molecular weight of 360.36 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(3,4-difluorophenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]propanamide is sourced from PubChem (CID 10451133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).