5-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethyl-5-({6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 189758
• Molecular Formular: C26H29BrN4O5
• Molecular Mass: 557.43626
• Monoisotopic Mass: 556.13213205
• SMILES: C1(C(=O)N(C(=O)N(C1=O)C)C)(Cc1c(ccc(c1)Br)OC)CN1CC2c3n(c(=O)ccc3)CC(C2)C1
• Canonical SMILES: COc1ccc(cc1CC1(CN2CC3CC(C2)c2n(C3)c(=O)ccc2)C(=O)N(C)C(=O)N(C1=O)C)Br
• InChI: InChI=1S/C26H29BrN4O5/c1-28-23(33)26(24(34)29(2)25(28)35,11-17-10-19(27)7-8-21(17)36-3)15-30-12-16-9-18(14-30)20-5-4-6-22(32)31(20)13-16/h4-8,10,16,18H,9,11-15H2,1-3H3
• InChIKey: KNQBJTVAWXBVRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethyl-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 5-[(5-bromo-2-methoxyphenyl)methyl]-1,3-dimethyl-5-({6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl}methyl)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164245668
• PubChem CID: 3463295

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.5408193
• LogD (pH = 7.4): -0.1557742
• Log P: 1.8057638
• Molar Refractivity: 139.3621 cm^3
• Polarizability: 52.52583 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds