3-amino-2,4-diazatetracyclo[12.4.0.02,6.07,12]octadeca-1(14),3,7(12),8,10,15,17-heptaen-13-one

• ChemBase ID: 176009
• Molecular Formular: C16H13N3O
• Molecular Mass: 263.29392
• Monoisotopic Mass: 263.10586205
• SMILES: C12N(c3c(C(=O)c4c1cccc4)cccc3)C(=NC2)N
• Canonical SMILES: O=C1c2ccccc2C2N(c3c1cccc3)C(=NC2)N
• InChI: InChI=1S/C16H13N3O/c17-16-18-9-14-10-5-1-2-6-11(10)15(20)12-7-3-4-8-13(12)19(14)16/h1-8,14H,9H2,(H2,17,18)
• InChIKey: ZLEUIRBHHWJTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-13-one
• IUPAC Traditional name: 3-amino-2,4-diazatetracyclo[12.4.0.0^2,^6.0^7,^1^2]octadeca-1(14),3,7(12),8,10,15,17-heptaen-13-one
• Synonyms: 3-Amino-1,13b-dihydro-9H-dibenz[c,f]imidazo[1,5-a]azepin-9-one Hydrochloride; WAL 1725CL; 9-Oxo Epinastine Hydrochloride

Database IDs

• CAS Number: 141342-69-0
• PubChem SID: 164231919
• PubChem CID: 71306710

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.38277873
• LogD (pH = 7.4): 1.8957058
• Log P: 2.44067
• Molar Refractivity: 77.7397 cm^3
• Polarizability: 29.035563 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - O856500

A metabolite and decomposition product of Epinastine.