3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide

C24H23FN2O — CID 144656545

IUPAC3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3CCc4cc(F)ccc4C3)c2)cc1
InChIInChI=1S/C24H23FN2O/c1-17-5-9-23(10-6-17)26-24(28)20-4-2-3-18(13-20)15-27-12-11-19-14-22(25)8-7-21(19)16-27/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,28)
InChIKeyVXUIQRGLPDCXJR-UHFFFAOYSA-N
MW374.46 g/mol
LogP4.94
Rot. Bonds4

About 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide

3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide (PubChem CID 144656545) has the molecular formula C24H23FN2O and a molecular weight of 374.46 g/mol. Its IUPAC name is 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
PubChem CID144656545
Molecular FormulaC24H23FN2O
Molecular Weight374.46 g/mol
Exact Mass374.18
IUPAC Name3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(CN3CCc4cc(F)ccc4C3)c2)cc1
InChIInChI=1S/C24H23FN2O/c1-17-5-9-23(10-6-17)26-24(28)20-4-2-3-18(13-20)15-27-12-11-19-14-22(25)8-7-21(19)16-27/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,28)
InChIKeyVXUIQRGLPDCXJR-UHFFFAOYSA-N
XLogP4.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide?
The IUPAC name of 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide (CID 144656545) is 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide.
What is the SMILES notation for 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide?
The canonical SMILES for 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(CN3CCc4cc(F)ccc4C3)c2)cc1.
What is the InChIKey of 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide?
The InChIKey is VXUIQRGLPDCXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O/c1-17-5-9-23(10-6-17)26-24(28)20-4-2-3-18(13-20)15-27-12-11-19-14-22(25)8-7-21(19)16-27/h2-10,13-14H,11-12,15-16H2,1H3,(H,26,28).
What are the key properties of 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide?
3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide has a molecular weight of 374.46 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-(4-methylphenyl)benzamide is sourced from PubChem (CID 144656545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).