7-(4-methoxymethylphenyl)-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

HCID 21995683
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Basic information

Standard SMILES
COCc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(CN(C)C4CCOCC4)cc2)CCS3(=O)=O)cc1
InChIKey
VTNHMUDIOLVVFL-UHFFFAOYSA-N
Molecular formula
C32H36N2O5S
Average molar mass
560.7 g/mol
Monoisotopic mass
560.23449343

Names & identifiers

Preferred name
7-(4-methoxymethylphenyl)-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide
IUPAC
7-[4-(methoxymethyl)phenyl]-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1lambda6-benzothiepine-4-carboxamide

Names & synonyms

SCHEMBL7958895VTNHMUDIOLVVFL-UHFFFAOYSA-N7-(4-methoxymethylphenyl)-N-[4-[[N-methyl-N-(tetrahydropyran-4-yl)amino]methyl]phenyl]-1,1-dioxo-2,3-dihydro-1-benzothiepine-4-carboxamide

Database identifiers

PubChem CID
21995683

Properties

Computed structural properties

XLogP
4.1
Topological polar surface area
93.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
8
Heavy atoms
40

Related reactions

2 records
New reaction record

Compound notes

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