13-chloro-10-(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}piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

• ChemBase ID: 164104
• Molecular Formular: C30H22Cl2N4O2
• Molecular Mass: 541.42728
• Monoisotopic Mass: 540.11198132
• SMILES: O1c2c(C(=Nc3c1cccc3)N1CCN(CC1)C1=Nc3c(Oc4c1cc(cc4)Cl)cccc3)cc(cc2)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=Nc1c(O2)cccc1)N1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2
• InChI: InChI=1S/C30H22Cl2N4O2/c31-19-9-11-25-21(17-19)29(33-23-5-1-3-7-27(23)37-25)35-13-15-36(16-14-35)30-22-18-20(32)10-12-26(22)38-28-8-4-2-6-24(28)34-30/h1-12,17-18H,13-16H2
• InChIKey: WCYJIJQSIRWGPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-10-(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}piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• IUPAC Traditional name: 13-chloro-10-(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}piperazin-1-yl)-2-oxa-9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
• Synonyms: N-2-Chlorobenz-[b,f][1,4]oxazepine-11-yl Amoxapine

Database IDs

• CAS Number: 1216608-66-0
• PubChem SID: 162258239
• PubChem CID: 57369315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.883886
• LogD (pH = 7.4): 6.8839154
• Log P: 6.883916
• Molar Refractivity: 154.184 cm^3
• Polarizability: 56.822937 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - C364660

Amoxapine impurity.