2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C17H16F2N2O — CID 22597780

IUPAC2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3ccc(F)cc3F)cc2C1
InChIInChI=1S/C17H16F2N2O/c1-21-7-6-11-2-4-14(8-12(11)10-21)20-17(22)15-5-3-13(18)9-16(15)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyMBACTHKEPMCGMB-UHFFFAOYSA-N
MW302.32 g/mol
LogP3.20
Rot. Bonds2

About 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 22597780) has the molecular formula C17H16F2N2O and a molecular weight of 302.32 g/mol. Its IUPAC name is 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID22597780
Molecular FormulaC17H16F2N2O
Molecular Weight302.32 g/mol
Exact Mass302.12
IUPAC Name2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3ccc(F)cc3F)cc2C1
InChIInChI=1S/C17H16F2N2O/c1-21-7-6-11-2-4-14(8-12(11)10-21)20-17(22)15-5-3-13(18)9-16(15)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22)
InChIKeyMBACTHKEPMCGMB-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
CID 54022788
2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 18687364
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-(trifluoromethoxy)benzamide
CID 70206950
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-fluorobenzamide
CID 16942831
4-tert-butyl-2-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 10066617
2,4-difluoro-N-[1-(2-methoxyacetyl)-2,3-dihydroindol-6-yl]benzamide
CID 142343952
4-bromo-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597703
2-bromo-5-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597747
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-fluorobenzamide
CID 16942833
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(2,2,2-trifluoroacetyl)benzamide
CID 22597792
2,4-difluoro-N-[3-(1-methylpiperidin-4-yl)oxyphenyl]benzamide;hydrochloride
CID 69075859
2,4-difluoro-N-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 47067429

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 22597780) is 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CN1CCc2ccc(NC(=O)c3ccc(F)cc3F)cc2C1.
What is the InChIKey of 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is MBACTHKEPMCGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O/c1-21-7-6-11-2-4-14(8-12(11)10-21)20-17(22)15-5-3-13(18)9-16(15)19/h2-5,8-9H,6-7,10H2,1H3,(H,20,22).
What are the key properties of 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 302.32 g/mol, XLogP of 3.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 22597780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).