N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide

C18H16ClFN2O2 — CID 16942836

IUPACN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C18H16ClFN2O2/c1-11(23)22-8-7-12-5-6-14(9-13(12)10-22)21-18(24)17-15(19)3-2-4-16(17)20/h2-6,9H,7-8,10H2,1H3,(H,21,24)
InChIKeyVFFGDYIKSDAOOO-UHFFFAOYSA-N
MW346.79 g/mol
LogP3.64
Rot. Bonds2

About N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide (PubChem CID 16942836) has the molecular formula C18H16ClFN2O2 and a molecular weight of 346.79 g/mol. Its IUPAC name is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide
PubChem CID16942836
Molecular FormulaC18H16ClFN2O2
Molecular Weight346.79 g/mol
Exact Mass346.09
IUPAC NameN-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide
SMILESCC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1
InChIInChI=1S/C18H16ClFN2O2/c1-11(23)22-8-7-12-5-6-14(9-13(12)10-22)21-18(24)17-15(19)3-2-4-16(17)20/h2-6,9H,7-8,10H2,1H3,(H,21,24)
InChIKeyVFFGDYIKSDAOOO-UHFFFAOYSA-N
XLogP3.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide?
The IUPAC name of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide (CID 16942836) is N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide is CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3Cl)cc2C1.
What is the InChIKey of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide?
The InChIKey is VFFGDYIKSDAOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN2O2/c1-11(23)22-8-7-12-5-6-14(9-13(12)10-22)21-18(24)17-15(19)3-2-4-16(17)20/h2-6,9H,7-8,10H2,1H3,(H,21,24).
What are the key properties of N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide?
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide has a molecular weight of 346.79 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 16942836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).