1-(2-methoxyphenyl)-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

• ChemBase ID: 201417
• Molecular Formular: C28H25N3O6
• Molecular Mass: 499.5146
• Monoisotopic Mass: 499.17433554
• SMILES: N1(C(=O)/C(=C/c2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)/C(=O)NC1=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1C(=O)NC(=O)/C(=C\c2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)/C1=O
• InChI: InChI=1S/C28H25N3O6/c1-15-18-13-16-7-5-11-30-12-6-8-17(23(16)30)24(18)37-27(34)19(15)14-20-25(32)29-28(35)31(26(20)33)21-9-3-4-10-22(21)36-2/h3-4,9-10,13-14H,5-8,11-12H2,1-2H3,(H,29,32,35)
• InChIKey: PYGRYQAIXOFDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methoxyphenyl)-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione
• IUPAC Traditional name: 1-(2-methoxyphenyl)-5-({6-methyl-4-oxo-3-oxa-13-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1,5,7,9(17)-tetraen-5-yl}methylidene)-1,3-diazinane-2,4,6-trione

Database IDs

• PubChem SID: 164257327
• PubChem CID: 3452142

CALCULATED PROPERTIES

• Acid pKa: 7.5521626
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.4841428
• LogD (pH = 7.4): 3.2650719
• Log P: 3.4932625
• Molar Refractivity: 136.597 cm^3
• Polarizability: 50.98299 Å^3
• Polar Surface Area: 105.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds