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

C23H18ClFN2O2 — CID 16943614

IUPACN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(F)cc1Cl
InChIInChI=1S/C23H18ClFN2O2/c24-21-13-18(25)7-9-20(21)22(28)26-19-8-6-15-10-11-27(14-17(15)12-19)23(29)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2,(H,26,28)
InChIKeyOXXXBPXOGYFSRZ-UHFFFAOYSA-N
MW408.86 g/mol
LogP4.93
Rot. Bonds3

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

N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide (PubChem CID 16943614) has the molecular formula C23H18ClFN2O2 and a molecular weight of 408.86 g/mol. Its IUPAC name is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide
PubChem CID16943614
Molecular FormulaC23H18ClFN2O2
Molecular Weight408.86 g/mol
Exact Mass408.10
IUPAC NameN-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide
SMILESO=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(F)cc1Cl
InChIInChI=1S/C23H18ClFN2O2/c24-21-13-18(25)7-9-20(21)22(28)26-19-8-6-15-10-11-27(14-17(15)12-19)23(29)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2,(H,26,28)
InChIKeyOXXXBPXOGYFSRZ-UHFFFAOYSA-N
XLogP4.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide?
The IUPAC name of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide (CID 16943614) is N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide.
What is the SMILES notation for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide?
The canonical SMILES for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide is O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)c1ccc(F)cc1Cl.
What is the InChIKey of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide?
The InChIKey is OXXXBPXOGYFSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O2/c24-21-13-18(25)7-9-20(21)22(28)26-19-8-6-15-10-11-27(14-17(15)12-19)23(29)16-4-2-1-3-5-16/h1-9,12-13H,10-11,14H2,(H,26,28).
What are the key properties of N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide?
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide has a molecular weight of 408.86 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chloro-4-fluorobenzamide is sourced from PubChem (CID 16943614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).