HomeMCPWorkbenchSkills
HomeWorkbenchNotificationsMe
llms.txt · MCP GuidePrivacy Policy · Terms of Service · Supportv1.8.0
  1. Home
  2. /Compound

3-Bromo-N-((2S)-2-(4-fluorophenyl)-4-{3-[(9aS)-4-oxohexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]azetidin-1-yl}butyl)-N-methyl-5-(trifluoromethyl)benzamide

HCID 59612875
New noteNew reactionRequest quotes
Print preview

Completing data — refresh the page later to see the latest

Basic informationNames & identifiersPropertiesRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

Standard SMILES
CN(C[C@@H](CCN1CC(N2CCN3C(=O)COC[C@@H]3C2)C1)c1ccc(F)cc1)C(=O)c1cc(Br)cc(C(F)(F)F)c1
InChIKey
XXTSELLQNQPVLT-IBVKSMDESA-N
Molecular formula
C29H33BrF4N4O3
Average molar mass
641.5 g/mol

Names & identifiers

Preferred name
3-Bromo-N-((2S)-2-(4-fluorophenyl)-4-{3-[(9aS)-4-oxohexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]azetidin-1-yl}butyl)-N-methyl-5-(trifluoromethyl)benzamide
IUPAC
N-[(2S)-4-[3-[(9aS)-4-oxo-6,7,9,9a-tetrahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]azetidin-1-yl]-2-(4-fluorophenyl)butyl]-3-bromo-N-methyl-5-(trifluoromethyl)benzamide

Names & synonyms

3-Bromo-N-((2S)-2-(4-fluorophenyl)-4-{3-[(9aS)-4-oxohexahydropyrazino[2,1-c][1,4]oxazin-8(1H)-yl]azetidin-1-yl}butyl)-N-methyl-5-(trifluoromethyl)benzamideSCHEMBL3763878

Database identifiers

PubChem CID
59612875

Properties

Computed structural propertiesFilling in

XLogP
4.1
Topological polar surface area
56.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
9
Rotatable bonds
8
Heavy atoms
41
Formal charge
0
Complexity
915

Related reactions

1 records
New reaction record
HRID 2063299 reaction equation
HRID 2063299As productuspto-grants-2012_10

Compound notes

Loading…

On this pageBasic informationNames & identifiersPropertiesRelated reactionsCompound notes
More actions
New noteNew reactionRequest quotes