1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-(dimethylamino)ethan-1-one

• ChemBase ID: 11323
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: C1Cc2c(N(c3c1ccc(c3)N)C(=O)CN(C)C)cccc2
• Canonical SMILES: CN(CC(=O)N1c2ccccc2CCc2c1cc(N)cc2)C
• InChI: InChI=1S/C18H21N3O/c1-20(2)12-18(22)21-16-6-4-3-5-13(16)7-8-14-9-10-15(19)11-17(14)21/h3-6,9-11H,7-8,12,19H2,1-2H3
• InChIKey: FSWSSSCWSMLDKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-(dimethylamino)ethan-1-one
• IUPAC Traditional name: 1-{5-amino-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl}-2-(dimethylamino)ethanone
• Synonyms: 1-(3-Amino-10,11-dihydro-dibenzo[b,f]azepin-5-yl)-2-dimethylamino-ethanone

Database IDs

• MDL Number: MFCD00561766
• PubChem SID: 160974630
• PubChem CID: 2834210

CALCULATED PROPERTIES

• Acid pKa: 16.242458
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69836223
• LogD (pH = 7.4): 2.1686807
• Log P: 2.35867
• Molar Refractivity: 90.2241 cm^3
• Polarizability: 33.94377 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false