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Home> Hot Product Listed T   > T6479127
46001-09-6 structure

T6479127

Iupac Name:1,5,6,7,8,9-hexahydropyrimido[4,5-d]azepin-4-one
CAS No.:46001-09-6
Molecular Weight:165.196
Molecular Formula:C29H33N3O2 (isomer)
Names and Identifiers
Synonyms

2-[(2-methyl-3-nitrophenyl)methyl]-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione MCULE-9396631505 MOLPORT-009-066-295 Z441051948 ZINC40543063

Inchi
InChI=1S/C8H11N3O/c12-8-6-1-3-9-4-2-7(6)10-5-11-8/h5,9H,1-4H2,(H,10,11,12)
InChkey
IQNFPZIIHKFPMG-UHFFFAOYSA-N
Canonical Smiles
C1CNCCC2=C1C(=O)N=CN2
Properties
Refractive Index
1.692
Computational chemical data
  • Molecular Weight:165.196g/mol
  • Molecular Formula:C29H33N3O2
  • Compound Is Canonicalized:True
  • Exact Mass:165.09
  • Monoisotopic Mass:165.09
  • Complexity:268
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.5A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBzIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAABAAAAAAAAAAAHgAQAAAADAjBgAQBAALAAACo AgVRdACAAAEgAAABCIEIAEgAABAAyAAEAAAAEACIAUIEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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