2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

C20H20ClFN2O2 — CID 16943105

IUPAC2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C20H20ClFN2O2/c1-12(2)20(26)24-9-8-13-6-7-15(10-14(13)11-24)23-19(25)18-16(21)4-3-5-17(18)22/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,25)
InChIKeyZILFOZSVERBEIO-UHFFFAOYSA-N
MW374.84 g/mol
LogP4.27
Rot. Bonds3

About 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide

2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (PubChem CID 16943105) has the molecular formula C20H20ClFN2O2 and a molecular weight of 374.84 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.

Molecular Properties

Compound Name2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
PubChem CID16943105
Molecular FormulaC20H20ClFN2O2
Molecular Weight374.84 g/mol
Exact Mass374.12
IUPAC Name2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
SMILESCC(C)C(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C20H20ClFN2O2/c1-12(2)20(26)24-9-8-13-6-7-15(10-14(13)11-24)23-19(25)18-16(21)4-3-5-17(18)22/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,25)
InChIKeyZILFOZSVERBEIO-UHFFFAOYSA-N
XLogP4.27
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.84
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
2-chloro-6-fluoro-N-(2-propylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16931006
2-(2-chlorophenoxy)-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]acetamide
CID 16943182
3,4-dimethoxy-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943152
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-naphthalen-1-ylacetamide
CID 16943149
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943068
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]adamantane-1-carboxamide
CID 16943083
2-chloro-N-(3,4-dichlorophenyl)-6-fluorobenzamide
CID 26085744
3-methyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-nitrobenzamide
CID 16943094
2-chloro-6-fluoro-N-[1-(3-methylbutyl)-2-oxo-3,4-dihydroquinolin-6-yl]benzamide
CID 16927224

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The IUPAC name of 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide (CID 16943105) is 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide.
What is the SMILES notation for 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The canonical SMILES for 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is CC(C)C(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1.
What is the InChIKey of 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
The InChIKey is ZILFOZSVERBEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O2/c1-12(2)20(26)24-9-8-13-6-7-15(10-14(13)11-24)23-19(25)18-16(21)4-3-5-17(18)22/h3-7,10,12H,8-9,11H2,1-2H3,(H,23,25).
What are the key properties of 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide?
2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide has a molecular weight of 374.84 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide is sourced from PubChem (CID 16943105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).