5,6-dihydroxy-10,14-bis(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

• ChemBase ID: 227619
• Molecular Formular: C18H19N3O4
• Molecular Mass: 341.36116
• Monoisotopic Mass: 341.1375561
• SMILES: c12c(n([nH]c1=O)C(C)C)nc1c(c2C(C)C)oc2c1ccc(c2O)O
• Canonical SMILES: CC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C(C)C)ccc(c3O)O)C
• InChI: InChI=1S/C18H19N3O4/c1-7(2)11-12-17(21(8(3)4)20-18(12)24)19-13-9-5-6-10(22)14(23)15(9)25-16(11)13/h5-8,22-23H,1-4H3,(H,20,24)
• InChIKey: LXVQMTVRENZXOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dihydroxy-10,14-bis(propan-2-yl)-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one
• IUPAC Traditional name: 5,6-dihydroxy-10,14-diisopropyl-8-oxa-13,14,16-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6,10,15-hexaen-12-one

Database IDs

• PubChem SID: 164283529
• PubChem CID: 71754741

CALCULATED PROPERTIES

• Acid pKa: 7.144773
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.34058
• LogD (pH = 7.4): 2.9115322
• Log P: 3.3516576
• Molar Refractivity: 102.8377 cm^3
• Polarizability: 36.752872 Å^3
• Polar Surface Area: 98.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds