3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one

C22H23F2N3O — CID 166364085

IUPAC3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESCN(Cc1ccc(F)c(F)c1)C1CCN(Cc2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C22H23F2N3O/c1-26(12-15-6-7-20(23)21(24)10-15)18-8-9-27(14-18)13-17-11-16-4-2-3-5-19(16)22(28)25-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,25,28)
InChIKeyOEIDIWGLIDJKMM-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.51
Rot. Bonds5

About 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one

3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one (PubChem CID 166364085) has the molecular formula C22H23F2N3O and a molecular weight of 383.44 g/mol. Its IUPAC name is 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
PubChem CID166364085
Molecular FormulaC22H23F2N3O
Molecular Weight383.44 g/mol
Exact Mass383.18
IUPAC Name3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one
SMILESCN(Cc1ccc(F)c(F)c1)C1CCN(Cc2cc3ccccc3c(=O)[nH]2)C1
InChIInChI=1S/C22H23F2N3O/c1-26(12-15-6-7-20(23)21(24)10-15)18-8-9-27(14-18)13-17-11-16-4-2-3-5-19(16)22(28)25-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,25,28)
InChIKeyOEIDIWGLIDJKMM-UHFFFAOYSA-N
XLogP3.51
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
The IUPAC name of 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one (CID 166364085) is 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
The canonical SMILES for 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one is CN(Cc1ccc(F)c(F)c1)C1CCN(Cc2cc3ccccc3c(=O)[nH]2)C1.
What is the InChIKey of 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
The InChIKey is OEIDIWGLIDJKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O/c1-26(12-15-6-7-20(23)21(24)10-15)18-8-9-27(14-18)13-17-11-16-4-2-3-5-19(16)22(28)25-17/h2-7,10-11,18H,8-9,12-14H2,1H3,(H,25,28).
What are the key properties of 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one?
3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one has a molecular weight of 383.44 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3,4-difluorophenyl)methyl-methylamino]pyrrolidin-1-yl]methyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 166364085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).