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

HCID 57722291

Notes Reactions

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Basic information

Standard SMILES: CC(C)(C)OC(=O)NC1CSCCN(Cc2ccc(F)c(F)c2)C1=O
InChIKey: NBGKMOFTDMAWGH-UHFFFAOYSA-N
Molecular formula: C17H22F2N2O3S
Average molar mass: 372.4 g/mol

Names & identifiers

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

Names & synonyms

SCHEMBL13818391NBGKMOFTDMAWGH-UHFFFAOYSA-Ntert-butyl [4-(3,4-difluoro-benzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]-carbamatetert-butyl[4-(3,4-difluoro-benzyl)-5-oxoperhydro-1,4-thiazepin-6-yl]-carbamate

Database identifiers

PubChem CID: 57722291

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: 487

Related reactions

4 records

New reaction record

HRID 160071As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 833278As reactantTest data from https://doi.org/10.1039/C8SC04228D

HRID 1986537As productuspto-grants-2009_06

HRID 1986538As reactantuspto-grants-2009_06

Compound notes

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