5-ethoxy-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: 216979
• Molecular Formular: C20H14N2O2
• Molecular Mass: 314.33736
• Monoisotopic Mass: 314.1055277
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC)ccn4)cccc3
• Canonical SMILES: CCOc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C20H14N2O2/c1-2-24-12-7-8-17-16(11-12)14-9-10-21-18-13-5-3-4-6-15(13)20(23)22(17)19(14)18/h3-11H,2H2,1H3
• InChIKey: IJBBBWFVMPBOID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-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-ethoxy-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: 164272889
• PubChem CID: 8016472

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3032365
• LogD (pH = 7.4): 3.3061264
• Log P: 3.3061633
• Molar Refractivity: 91.1741 cm^3
• Polarizability: 38.76326 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds