5-[(3-oxobutan-2-yl)oxy]-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

• ChemBase ID: 217555
• Molecular Formular: C22H16N2O3
• Molecular Mass: 356.37404
• Monoisotopic Mass: 356.11609238
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC(C(=O)C)C)ccn4)cccc3
• Canonical SMILES: CC(C(=O)C)Oc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C22H16N2O3/c1-12(25)13(2)27-14-7-8-19-18(11-14)16-9-10-23-20-15-5-3-4-6-17(15)22(26)24(19)21(16)20/h3-11,13H,1-2H3
• InChIKey: BZQZNTDIZVKYPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-oxobutan-2-yl)oxy]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one
• IUPAC Traditional name: 5-[(3-oxobutan-2-yl)oxy]-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-19-one

Database IDs

• PubChem SID: 164273465
• PubChem CID: 16407557

CALCULATED PROPERTIES

• Acid pKa: 18.15562
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3228827
• LogD (pH = 7.4): 3.3256927
• Log P: 3.3257284
• Molar Refractivity: 100.5551 cm^3
• Polarizability: 42.455513 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds