tert-butyl 4-{13-chloro-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazine-1-carboxylate

• ChemBase ID: 163207
• Molecular Formular: C22H24ClN3O3
• Molecular Mass: 413.89726
• Monoisotopic Mass: 413.15061932
• SMILES: O1c2c(C(=Nc3c1cccc3)N1CCN(CC1)C(=O)OC(C)(C)C)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C22H24ClN3O3/c1-22(2,3)29-21(27)26-12-10-25(11-13-26)20-16-14-15(23)8-9-18(16)28-19-7-5-4-6-17(19)24-20/h4-9,14H,10-13H2,1-3H3
• InChIKey: AOGDBIDPRJPHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{13-chloro-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-10-yl}piperazine-1-carboxylate
• Synonyms: 4-(2-Chlorodibenz[b,f][1,4]oxazepin-11-yl)-1-piperazinecarboxylic Acid 1,1-Dimethylethyl Ester; N-tert-Butoxycarbonyl Amoxapine

Database IDs

• CAS Number: 1246816-84-1
• PubChem SID: 162257342
• PubChem CID: 71314347

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3607326
• LogD (pH = 7.4): 4.3607473
• Log P: 4.3607473
• Molar Refractivity: 114.8115 cm^3
• Polarizability: 43.221317 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B690365

Protected Amoxapine.