2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine (CHEM045712)

Record Information
Version1.0
Creation Date2016-06-03 13:36:52 UTC
Update Date2026-08-18 22:23:08 UTC
Accession NumberCHEM045712
Identification
Common Name2.3.4.5-Tetrahydro-7,8-dinitro-3-(trifluoroacetyl)-1.5-methano-1H-3-benzazepine
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC13H10F3N3O5
Average Molecular Mass345.234 g/mol
Monoisotopic Mass345.057 g/mol
CAS Registry Number230615-59-5
IUPAC Name1-{4,5-dinitro-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2,4,6-trien-10-yl}-2,2,2-trifluoroethan-1-one
Traditional Name1-{4,5-dinitro-10-azatricyclo[6.3.1.0^{2,7}]dodeca-2,4,6-trien-10-yl}-2,2,2-trifluoroethanone
SMILESFC(F)(F)C(=O)N1CC2CC(C1)C1=CC(=C(C=C21)N(=O)=O)N(=O)=O
InChI IdentifierInChI=1S/C13H10F3N3O5/c14-13(15,16)12(20)17-4-6-1-7(5-17)9-3-11(19(23)24)10(18(21)22)2-8(6)9/h2-3,6-7H,1,4-5H2
InChI KeyBDTXJBWOCIFUMR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzazepines. These are organic compounds containing a benzene ring fused to an azepine ring (unsaturated seven-membered heterocycle with one nitrogen atom replacing a carbon atom).
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzazepines
Sub ClassNot Available
Direct ParentBenzazepines
Alternative Parents
Substituents
  • Benzazepine
  • Indane
  • N-acyl-piperidine
  • Nitroaromatic compound
  • Azepine
  • Piperidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • C-nitro compound
  • Organic nitro compound
  • Carboxylic acid derivative
  • Azacycle
  • Organic oxoazanium
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Allyl-type 1,3-dipolar organic compound
  • Organohalogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic oxide
  • Alkyl fluoride
  • Organopnictogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0016 g/LALOGPS
logP2.6ALOGPS
logP2.3ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.95 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity75.14 m³·mol⁻¹ChemAxon
Polarizability27.37 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID21864744
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References