2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H21ClN2O2 — CID 4320531

IUPAC2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H21ClN2O2/c1-16-11-12-20(14-21(16)25)26-23(28)22-13-18-9-5-6-10-19(18)15-27(22)24(29)17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,26,28)
InChIKeyDFHKZOUZDRVELF-UHFFFAOYSA-N
MW404.90 g/mol
LogP4.85
Rot. Bonds3

About 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 4320531) has the molecular formula C24H21ClN2O2 and a molecular weight of 404.90 g/mol. Its IUPAC name is 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID4320531
Molecular FormulaC24H21ClN2O2
Molecular Weight404.90 g/mol
Exact Mass404.13
IUPAC Name2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C24H21ClN2O2/c1-16-11-12-20(14-21(16)25)26-23(28)22-13-18-9-5-6-10-19(18)15-27(22)24(29)17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,26,28)
InChIKeyDFHKZOUZDRVELF-UHFFFAOYSA-N
XLogP4.85
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 4320531) is 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1ccc(NC(=O)C2Cc3ccccc3CN2C(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is DFHKZOUZDRVELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O2/c1-16-11-12-20(14-21(16)25)26-23(28)22-13-18-9-5-6-10-19(18)15-27(22)24(29)17-7-3-2-4-8-17/h2-12,14,22H,13,15H2,1H3,(H,26,28).
What are the key properties of 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 404.90 g/mol, XLogP of 4.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-(3-chloro-4-methylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 4320531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).