9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),2(6),7(12),8,10,15,17-heptaen-3-one

• ChemBase ID: 167662
• Molecular Formular: C17H12ClNO2
• Molecular Mass: 297.73568
• Monoisotopic Mass: 297.05565631
• SMILES: C12=C(c3c(Oc4c1cc(cc4)Cl)cccc3)C(=O)N(C2)C
• Canonical SMILES: Clc1ccc2c(c1)C1=C(C(=O)N(C1)C)c1c(O2)cccc1
• InChI: InChI=1S/C17H12ClNO2/c1-19-9-13-12-8-10(18)6-7-15(12)21-14-5-3-2-4-11(14)16(13)17(19)20/h2-8H,9H2,1H3
• InChIKey: UEFINICFHHBHJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),2(6),7(12),8,10,15,17-heptaen-3-one
• IUPAC Traditional name: 9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),2(6),7(12),8,10,15,17-heptaen-3-one
• Synonyms: 5-Chloro-2,3-dihydro-2-methyl-1H-dibenz[2,3:6,7]oxepino[4,5-c]pyrrol-1-one; 2,3-Dihydro-1-oxo Asenapine

Database IDs

• CAS Number: 934996-79-9
• PubChem SID: 162261795
• PubChem CID: 58729183

CALCULATED PROPERTIES

• Acid pKa: 14.580068
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1128578
• LogD (pH = 7.4): 3.11287
• Log P: 3.1128702
• Molar Refractivity: 81.9106 cm^3
• Polarizability: 31.365788 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D449270

Asenapine intermediate.

REFERENCES

• Vader, J., et al.: J. Labelled Comp. Radiopharm., 34, 845 (1994)