2-(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

• ChemBase ID: 209813
• Molecular Formular: C18H20BrN3O2
• Molecular Mass: 390.2743
• Monoisotopic Mass: 389.0738889
• SMILES: C1(C(=O)Nc2c1cc(cc2)Br)C1N2CC3(C(=O)C(C2)(CN1C3)C)C
• Canonical SMILES: O=C1Nc2c(C1C1N3CC4(CN1CC(C3)(C4=O)C)C)cc(cc2)Br
• InChI: InChI=1S/C18H20BrN3O2/c1-17-6-21-8-18(2,16(17)24)9-22(7-17)15(21)13-11-5-10(19)3-4-12(11)20-14(13)23/h3-5,13,15H,6-9H2,1-2H3,(H,20,23)
• InChIKey: RTWQHWDQJUTUPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromo-2-oxo-2,3-dihydro-1H-indol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one
• IUPAC Traditional name: 2-(5-bromo-2-oxo-1,3-dihydroindol-3-yl)-5,7-dimethyl-1,3-diazatricyclo[3.3.1.1^3,^7]decan-6-one

Database IDs

• PubChem SID: 164265723
• PubChem CID: 4835891

CALCULATED PROPERTIES

• Acid pKa: 12.399566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7308438
• LogD (pH = 7.4): 2.8117242
• Log P: 2.8128633
• Molar Refractivity: 95.6936 cm^3
• Polarizability: 36.6173 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds