6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one

C16H13F2NO2 — CID 69038466

IUPAC6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(OCc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C16H13F2NO2/c17-14-4-1-10(7-15(14)18)9-21-12-2-3-13-11(8-12)5-6-19-16(13)20/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyUZKYDYWUOHWQTO-UHFFFAOYSA-N
MW289.28 g/mol
LogP2.83
Rot. Bonds3

About 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one

6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 69038466) has the molecular formula C16H13F2NO2 and a molecular weight of 289.28 g/mol. Its IUPAC name is 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID69038466
Molecular FormulaC16H13F2NO2
Molecular Weight289.28 g/mol
Exact Mass289.09
IUPAC Name6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2cc(OCc3ccc(F)c(F)c3)ccc21
InChIInChI=1S/C16H13F2NO2/c17-14-4-1-10(7-15(14)18)9-21-12-2-3-13-11(8-12)5-6-19-16(13)20/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyUZKYDYWUOHWQTO-UHFFFAOYSA-N
XLogP2.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(NZ)-N-[5-[(3,4-difluorophenyl)methoxy]-2,3-dihydroinden-1-ylidene]hydroxylamine
CID 107684360
6-[(2,6-dimethylpyrimidin-4-yl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 167783026
6-[(4-chloro-3-fluorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 107881278
4-[(3,4-difluorophenyl)methoxy]-1H-pyridin-2-one
CID 71087005
7-[[4-(quinolin-2-ylmethoxy)phenyl]methoxy]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 19369485
ethane;6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 144695730
6-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 70291894
(3E)-7-[(3,4-difluorophenyl)methoxy]-4-methylidene-3-[[3-(trifluoromethyl)phenyl]methylidene]-1,2-dihydronaphthalene
CID 138464822
7-(3-aminopropoxy)-3,4-dihydro-2H-isoquinolin-1-one
CID 83853149
5-(2,3-dihydro-1H-indol-5-yloxymethyl)-2-phenylaniline
CID 89209144
7-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-2,3,4,5-tetrahydro-2-benzazepin-1-one
CID 142613389
1-[4-[(3,4-difluorophenyl)methoxy]phenyl]pyrrolidin-2-one
CID 141084193

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one (CID 69038466) is 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2cc(OCc3ccc(F)c(F)c3)ccc21.
What is the InChIKey of 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is UZKYDYWUOHWQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2/c17-14-4-1-10(7-15(14)18)9-21-12-2-3-13-11(8-12)5-6-19-16(13)20/h1-4,7-8H,5-6,9H2,(H,19,20).
What are the key properties of 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one?
6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 289.28 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3,4-difluorophenyl)methoxy]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 69038466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).