5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one

C19H16F2N2O2 — CID 118326165

IUPAC5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one
SMILESCC(C)(N)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C19H16F2N2O2/c1-19(2,22)10-8-14(20)16(15(21)9-10)17(24)12-4-3-5-13-11(12)6-7-23-18(13)25/h3-9H,22H2,1-2H3,(H,23,25)
InChIKeyFBSSVAIINOQLST-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.23
Rot. Bonds3

About 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one

5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one (PubChem CID 118326165) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one
PubChem CID118326165
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one
SMILESCC(C)(N)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1
InChIInChI=1S/C19H16F2N2O2/c1-19(2,22)10-8-14(20)16(15(21)9-10)17(24)12-4-3-5-13-11(12)6-7-23-18(13)25/h3-9H,22H2,1-2H3,(H,23,25)
InChIKeyFBSSVAIINOQLST-UHFFFAOYSA-N
XLogP3.23
TPSA75.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one?
The IUPAC name of 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one (CID 118326165) is 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one.
What is the SMILES notation for 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one?
The canonical SMILES for 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one is CC(C)(N)c1cc(F)c(C(=O)c2cccc3c(=O)[nH]ccc23)c(F)c1.
What is the InChIKey of 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one?
The InChIKey is FBSSVAIINOQLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-19(2,22)10-8-14(20)16(15(21)9-10)17(24)12-4-3-5-13-11(12)6-7-23-18(13)25/h3-9H,22H2,1-2H3,(H,23,25).
What are the key properties of 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one?
5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one has a molecular weight of 342.35 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminopropan-2-yl)-2,6-difluorobenzoyl]-2H-isoquinolin-1-one is sourced from PubChem (CID 118326165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).