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Home> Hot Product Listed T   > T6522740
75451-07-9 structure

T6522740

Iupac Name:ethyl 10-methoxy-5,6-dihydrobenzo[b][1,4]benzoxazepine-3-carboxylate
CAS No.:75451-07-9
Molecular Weight:299.326
Molecular Formula:C12H18N2O5S (isomer)
Names and Identifiers
Synonyms

8-(4-fluorobenzenesulfonyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione AKOS027624914 MCULE-7403773695 MOLPORT-009-527-211 Z223295650 ZINC40481195

Inchi
InChI=1S/C17H17NO4/c1-3-21-17(19)11-7-8-14-13(9-11)18-10-12-5-4-6-15(20-2)16(12)22-14/h4-9,18H,3,10H2,1-2H3
InChkey
ZKMRNPBEBOXDCJ-UHFFFAOYSA-N
Canonical Smiles
CCOC(=O)C1=CC2=C(C=C1)OC3=C(CN2)C=CC=C3OC
Properties
Refractive Index
1.57
Computational chemical data
  • Molecular Weight:299.326g/mol
  • Molecular Formula:C12H18N2O5S
  • Compound Is Canonicalized:True
  • Exact Mass:299.116
  • Monoisotopic Mass:299.116
  • Complexity:389
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:56.8A^2
  • Heavy Atom Count:22
  • 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: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABYAAAAABQAAAHgAQAAAADAzhmAYyzoLABACI AiTSSACCCAAlIgAIiIEP7MgPJjLEtZuHOSrm0BHa6Ye87DzOIAABQAAIUABAAAKAABCgAAAAAAAA AA==
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