1-methyl-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: 201533
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)N(C(=O)NC1=O)C
• Canonical SMILES: CN1C(=O)NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C1=O
• InChI: InChI=1S/C22H21N3O5/c1-11-14-9-12-5-3-7-25-8-4-6-13(17(12)25)18(14)30-21(28)15(11)10-16-19(26)23-22(29)24(2)20(16)27/h9-10H,3-8H2,1-2H3,(H,23,26,29)
• InChIKey: XRCKIUMZQDXNFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-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-methyl-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: 164257443
• PubChem CID: 5214077

CALCULATED PROPERTIES

• Acid pKa: 8.090581
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9865458
• LogD (pH = 7.4): 1.9133235
• Log P: 1.9929754
• Molar Refractivity: 110.3562 cm^3
• Polarizability: 40.752728 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E
• Classification: Derivatives & analogs of Natural Compounds