17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8(13),9,11-pentaene

• ChemBase ID: 125911
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: c12c(N3C(c4cccn4C1)CN(CC3)C)cccc2
• Canonical SMILES: CN1CCN2C(C1)c1cccn1Cc1c2cccc1
• InChI: InChI=1S/C16H19N3/c1-17-9-10-19-14-6-3-2-5-13(14)11-18-8-4-7-15(18)16(19)12-17/h2-8,16H,9-12H2,1H3
• InChIKey: MNHDDERDSNZCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 17-methyl-6,14,17-triazatetracyclo[12.4.0.0^2,^6.0^8,^1^3]octadeca-2,4,8(13),9,11-pentaene
• IUPAC Traditional name: aptazapine
• Synonyms: Aptazapine

Database IDs

• CAS Number: 71576-41-5
• PubChem SID: 162220255
• PubChem CID: 51355
• CHEMBL: 336712
• Chemspider ID: 46513
• KEGG ID: D02972
• Unique Ingredient Identifier: 240J927J1R
• Wikipedia Title: Aptazapine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2555318
• LogD (pH = 7.4): 2.563448
• Log P: 2.687438
• Molar Refractivity: 78.9071 cm^3
• Polarizability: 29.82604 Å^3
• Polar Surface Area: 11.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true