2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

C17H15Cl2FN2O — CID 22597860

IUPAC2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cc(F)c(Cl)cc3Cl)cc2C1
InChIInChI=1S/C17H15Cl2FN2O/c1-22-5-4-10-2-3-12(6-11(10)9-22)21-17(23)13-7-16(20)15(19)8-14(13)18/h2-3,6-8H,4-5,9H2,1H3,(H,21,23)
InChIKeyJCMGCQYTXXDTIA-UHFFFAOYSA-N
MW353.22 g/mol
LogP4.37
Rot. Bonds2

About 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide

2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (PubChem CID 22597860) has the molecular formula C17H15Cl2FN2O and a molecular weight of 353.22 g/mol. Its IUPAC name is 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
PubChem CID22597860
Molecular FormulaC17H15Cl2FN2O
Molecular Weight353.22 g/mol
Exact Mass352.05
IUPAC Name2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
SMILESCN1CCc2ccc(NC(=O)c3cc(F)c(Cl)cc3Cl)cc2C1
InChIInChI=1S/C17H15Cl2FN2O/c1-22-5-4-10-2-3-12(6-11(10)9-22)21-17(23)13-7-16(20)15(19)8-14(13)18/h2-3,6-8H,4-5,9H2,1H3,(H,21,23)
InChIKeyJCMGCQYTXXDTIA-UHFFFAOYSA-N
XLogP4.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The IUPAC name of 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide (CID 22597860) is 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The canonical SMILES for 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is CN1CCc2ccc(NC(=O)c3cc(F)c(Cl)cc3Cl)cc2C1.
What is the InChIKey of 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
The InChIKey is JCMGCQYTXXDTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2FN2O/c1-22-5-4-10-2-3-12(6-11(10)9-22)21-17(23)13-7-16(20)15(19)8-14(13)18/h2-3,6-8H,4-5,9H2,1H3,(H,21,23).
What are the key properties of 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide?
2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide has a molecular weight of 353.22 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-fluoro-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide is sourced from PubChem (CID 22597860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).