8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

C12H11F2NO2 — CID 170698028

IUPAC8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CCC2c3cc(F)c(F)cc3C(O)CN12
InChIInChI=1S/C12H11F2NO2/c13-8-3-6-7(4-9(8)14)11(16)5-15-10(6)1-2-12(15)17/h3-4,10-11,16H,1-2,5H2
InChIKeyHDIOMGNTPIVEBJ-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.68
Rot. Bonds

About 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one

8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (PubChem CID 170698028) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.

Molecular Properties

Compound Name8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
PubChem CID170698028
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Name8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
SMILESO=C1CCC2c3cc(F)c(F)cc3C(O)CN12
InChIInChI=1S/C12H11F2NO2/c13-8-3-6-7(4-9(8)14)11(16)5-15-10(6)1-2-12(15)17/h3-4,10-11,16H,1-2,5H2
InChIKeyHDIOMGNTPIVEBJ-UHFFFAOYSA-N
XLogP1.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The IUPAC name of 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one (CID 170698028) is 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one.
What is the SMILES notation for 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The canonical SMILES for 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is O=C1CCC2c3cc(F)c(F)cc3C(O)CN12.
What is the InChIKey of 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
The InChIKey is HDIOMGNTPIVEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO2/c13-8-3-6-7(4-9(8)14)11(16)5-15-10(6)1-2-12(15)17/h3-4,10-11,16H,1-2,5H2.
What are the key properties of 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one?
8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one has a molecular weight of 239.22 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-difluoro-6-hydroxy-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one is sourced from PubChem (CID 170698028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).