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: 199110
• Molecular Formular: C21H19N3O5
• Molecular Mass: 393.39266
• Monoisotopic Mass: 393.13247072
• SMILES: C1(=Cc2c(c3c(c4c5c(c3)CCCN5CCC4)oc2=O)C)C(=O)NC(=O)NC1=O
• Canonical SMILES: O=C1NC(=O)C(=Cc2c(=O)oc3c(c2C)cc2c4c3CCCN4CCC2)C(=O)N1
• InChI: InChI=1S/C21H19N3O5/c1-10-13-8-11-4-2-6-24-7-3-5-12(16(11)24)17(13)29-20(27)14(10)9-15-18(25)22-21(28)23-19(15)26/h8-9H,2-7H2,1H3,(H2,22,23,25,26,28)
• InChIKey: RKMHZTVPLHCOPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 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: 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: 164255020
• PubChem CID: 1754301

CALCULATED PROPERTIES

• Acid pKa: 7.8291025
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7619628
• LogD (pH = 7.4): 1.6335965
• Log P: 1.7692993
• Molar Refractivity: 105.4595 cm^3
• Polarizability: 38.92186 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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