14-cyclohexyl-5,6-dihydroxy-10-(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: 227527
• Molecular Formular: C21H23N3O4
• Molecular Mass: 381.42502
• Monoisotopic Mass: 381.16885623
• SMILES: c12c(n([nH]c1=O)C1CCCCC1)nc1c(c2C(C)C)oc2c1ccc(c2O)O
• Canonical SMILES: CC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C21H23N3O4/c1-10(2)14-15-20(24(23-21(15)27)11-6-4-3-5-7-11)22-16-12-8-9-13(25)17(26)18(12)28-19(14)16/h8-11,25-26H,3-7H2,1-2H3,(H,23,27)
• InChIKey: FAKYNPPVCLKIKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cyclohexyl-5,6-dihydroxy-10-(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: 14-cyclohexyl-5,6-dihydroxy-10-isopropyl-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: 164283437
• PubChem CID: 71754656

CALCULATED PROPERTIES

• Acid pKa: 7.144778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.3664837
• LogD (pH = 7.4): 3.9374235
• Log P: 4.3775454
• Molar Refractivity: 114.6845 cm^3
• Polarizability: 41.548145 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