11-(4-aminophenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 118472
• Molecular Formular: C17H19N3O
• Molecular Mass: 281.35226
• Monoisotopic Mass: 281.15281224
• SMILES: n12c(C3CN(CC(C2)C3)c2ccc(N)cc2)cccc1=O
• Canonical SMILES: Nc1ccc(cc1)N1CC2CC(C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H19N3O/c18-14-4-6-15(7-5-14)19-9-12-8-13(11-19)16-2-1-3-17(21)20(16)10-12/h1-7,12-13H,8-11,18H2
• InChIKey: JWWKHJDBUXNPRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 11-(4-aminophenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: 11-(4-aminophenyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: 3-(4-aminophenyl)-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

Database IDs

• MDL Number: MFCD18459107
• PubChem SID: 162098463
• PubChem CID: 45496773

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.40480545
• LogD (pH = 7.4): 0.99710983
• Log P: 1.1653886
• Molar Refractivity: 87.4219 cm^3
• Polarizability: 31.404356 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.399

Product Information

• Purity: 95+%