8-(3-bromophenyl)-13,14-dimethoxy-1-azatetracyclo[8.8.0.02,7.011,16]octadeca-2(7),9,11(16),12,14-pentaen-6-one

• ChemBase ID: 215875
• Molecular Formular: C25H24BrNO3
• Molecular Mass: 466.36696
• Monoisotopic Mass: 465.09395563
• SMILES: C12=CC(C3=C(N1CCc1c2cc(c(c1)OC)OC)CCCC3=O)c1cc(Br)ccc1
• Canonical SMILES: COc1cc2c(cc1OC)CCN1C2=CC(c2cccc(c2)Br)C2=C1CCCC2=O
• InChI: InChI=1S/C25H24BrNO3/c1-29-23-12-16-9-10-27-20-7-4-8-22(28)25(20)19(15-5-3-6-17(26)11-15)13-21(27)18(16)14-24(23)30-2/h3,5-6,11-14,19H,4,7-10H2,1-2H3
• InChIKey: BVEYXRKGNJUESL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(3-bromophenyl)-13,14-dimethoxy-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaen-6-one
• IUPAC Traditional name: 8-(3-bromophenyl)-13,14-dimethoxy-1-azatetracyclo[8.8.0.0^2,^7.0^1^1,^1^6]octadeca-2(7),9,11(16),12,14-pentaen-6-one

Database IDs

• PubChem SID: 164271785
• PubChem CID: 16406399

CALCULATED PROPERTIES

• Acid pKa: 19.653732
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5508037
• LogD (pH = 7.4): 4.57015
• Log P: 4.570402
• Molar Refractivity: 124.6189 cm^3
• Polarizability: 46.43973 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds