14-cycloheptyl-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: 227511
• Molecular Formular: C22H25N3O4
• Molecular Mass: 395.4516
• Monoisotopic Mass: 395.1845063
• SMILES: c12c(n([nH]c1=O)C1CCCCCC1)nc1c(c2C(C)C)oc2c1ccc(c2O)O
• Canonical SMILES: CC(c1c2oc3c(c2nc2c1c(=O)[nH]n2C1CCCCCC1)ccc(c3O)O)C
• InChI: InChI=1S/C22H25N3O4/c1-11(2)15-16-21(25(24-22(16)28)12-7-5-3-4-6-8-12)23-17-13-9-10-14(26)18(27)19(13)29-20(15)17/h9-12,26-27H,3-8H2,1-2H3,(H,24,28)
• InChIKey: MCWKEAMRAOUMTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-cycloheptyl-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-cycloheptyl-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: 164283421
• PubChem CID: 71754641

CALCULATED PROPERTIES

• Acid pKa: 7.144778
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.8110523
• LogD (pH = 7.4): 4.3819923
• Log P: 4.822114
• Molar Refractivity: 119.2855 cm^3
• Polarizability: 43.389587 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