7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one

C15H11F2NO2 — CID 91614645

IUPAC7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(Oc3ccc(F)cc3F)cc21
InChIInChI=1S/C15H11F2NO2/c16-10-2-4-14(13(17)7-10)20-11-3-1-9-5-6-18-15(19)12(9)8-11/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyDLZOCBNRXSQHEN-UHFFFAOYSA-N
MW275.25 g/mol
LogP3.04
Rot. Bonds2

About 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one

7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 91614645) has the molecular formula C15H11F2NO2 and a molecular weight of 275.25 g/mol. Its IUPAC name is 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID91614645
Molecular FormulaC15H11F2NO2
Molecular Weight275.25 g/mol
Exact Mass275.08
IUPAC Name7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one
SMILESO=C1NCCc2ccc(Oc3ccc(F)cc3F)cc21
InChIInChI=1S/C15H11F2NO2/c16-10-2-4-14(13(17)7-10)20-11-3-1-9-5-6-18-15(19)12(9)8-11/h1-4,7-8H,5-6H2,(H,18,19)
InChIKeyDLZOCBNRXSQHEN-UHFFFAOYSA-N
XLogP3.04
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one (CID 91614645) is 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one is O=C1NCCc2ccc(Oc3ccc(F)cc3F)cc21.
What is the InChIKey of 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DLZOCBNRXSQHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2NO2/c16-10-2-4-14(13(17)7-10)20-11-3-1-9-5-6-18-15(19)12(9)8-11/h1-4,7-8H,5-6H2,(H,18,19).
What are the key properties of 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one?
7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 275.25 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-difluorophenoxy)-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 91614645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).