7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one

C15H14BrF2NO2 — CID 178177246

IUPAC7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one
SMILESO=c1c2cc(Br)ccc2c(OCC(F)F)cn1C1CCC1
InChIInChI=1S/C15H14BrF2NO2/c16-9-4-5-11-12(6-9)15(20)19(10-2-1-3-10)7-13(11)21-8-14(17)18/h4-7,10,14H,1-3,8H2
InChIKeyFOCMWKLPIUTAKZ-UHFFFAOYSA-N
MW358.18 g/mol
LogP4.13
Rot. Bonds4

About 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one

7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one (PubChem CID 178177246) has the molecular formula C15H14BrF2NO2 and a molecular weight of 358.18 g/mol. Its IUPAC name is 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one.

Molecular Properties

Compound Name7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one
PubChem CID178177246
Molecular FormulaC15H14BrF2NO2
Molecular Weight358.18 g/mol
Exact Mass357.02
IUPAC Name7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one
SMILESO=c1c2cc(Br)ccc2c(OCC(F)F)cn1C1CCC1
InChIInChI=1S/C15H14BrF2NO2/c16-9-4-5-11-12(6-9)15(20)19(10-2-1-3-10)7-13(11)21-8-14(17)18/h4-7,10,14H,1-3,8H2
InChIKeyFOCMWKLPIUTAKZ-UHFFFAOYSA-N
XLogP4.13
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one?
The IUPAC name of 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one (CID 178177246) is 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one.
What is the SMILES notation for 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one?
The canonical SMILES for 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one is O=c1c2cc(Br)ccc2c(OCC(F)F)cn1C1CCC1.
What is the InChIKey of 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one?
The InChIKey is FOCMWKLPIUTAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrF2NO2/c16-9-4-5-11-12(6-9)15(20)19(10-2-1-3-10)7-13(11)21-8-14(17)18/h4-7,10,14H,1-3,8H2.
What are the key properties of 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one?
7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one has a molecular weight of 358.18 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-cyclobutyl-4-(2,2-difluoroethoxy)isoquinolin-1-one is sourced from PubChem (CID 178177246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).