2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C19H18F2N2O2 — CID 16942942

IUPAC2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc2C1
InChIInChI=1S/C19H18F2N2O2/c1-2-17(24)23-9-8-12-6-7-14(10-13(12)11-23)22-19(25)18-15(20)4-3-5-16(18)21/h3-7,10H,2,8-9,11H2,1H3,(H,22,25)
InChIKeyYBMCCAOUZMLXFQ-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.51
Rot. Bonds3

About 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 16942942) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID16942942
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCCC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc2C1
InChIInChI=1S/C19H18F2N2O2/c1-2-17(24)23-9-8-12-6-7-14(10-13(12)11-23)22-19(25)18-15(20)4-3-5-16(18)21/h3-7,10H,2,8-9,11H2,1H3,(H,22,25)
InChIKeyYBMCCAOUZMLXFQ-UHFFFAOYSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 16942942) is 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CCC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc2C1.
What is the InChIKey of 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is YBMCCAOUZMLXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-2-17(24)23-9-8-12-6-7-14(10-13(12)11-23)22-19(25)18-15(20)4-3-5-16(18)21/h3-7,10H,2,8-9,11H2,1H3,(H,22,25).
What are the key properties of 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 344.36 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-(2-propanoyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 16942942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).