Tert-butyl[4-(3,5-difluoro-benzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate

HCID 57722274

Notes Reactions

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Basic information

Standard SMILES: CC(C)(C)OC(=O)NC1CSCCN(Cc2cc(F)cc(F)c2)C1=O
InChIKey: JMQNVOIHFXWCDW-UHFFFAOYSA-N
Molecular formula: C17H22F2N2O3S
Average molar mass: 372.4 g/mol

Names & identifiers

Preferred name: Tert-butyl[4-(3,5-difluoro-benzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate
IUPAC: tert-butyl N-[4-[(3,5-difluorophenyl)methyl]-5-oxo-1,4-thiazepan-6-yl]carbamate

Names & synonyms

SCHEMBL13818394JMQNVOIHFXWCDW-UHFFFAOYSA-Ntert-butyl [4-(3,5-difluoro-benzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamatetert-butyl[4-(3,5-difluoro-benzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]carbamate

Database identifiers

PubChem CID: 57722274

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 83.9 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 5
Heavy atoms: 25
Formal charge: 0
Complexity: 477

Related reactions

4 records

New reaction record

HRID 799431As productTest data from https://doi.org/10.1039/C8SC04228D

HRID 956991As reactantValidation data from https://doi.org/10.1039/C8SC04228D

HRID 1986539As productuspto-grants-2009_06

HRID 1986540As reactantuspto-grants-2009_06

Compound notes

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