15-[(2-hydroxyethyl)amino]-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

• ChemBase ID: 218095
• Molecular Formular: C18H14N2O2
• Molecular Mass: 290.31596
• Monoisotopic Mass: 290.1055277
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)NCCO
• Canonical SMILES: OCCNc1nc2cccc3c2c(c1)c1ccccc1C3=O
• InChI: InChI=1S/C18H14N2O2/c21-9-8-19-16-10-14-11-4-1-2-5-12(11)18(22)13-6-3-7-15(20-16)17(13)14/h1-7,10,21H,8-9H2,(H,19,20)
• InChIKey: GMPHVRPIQQTURQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-[(2-hydroxyethyl)amino]-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one
• IUPAC Traditional name: 15-[(2-hydroxyethyl)amino]-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(17),2(7),3,5,9,11,13,15-octaen-8-one

Database IDs

• PubChem SID: 164274005
• PubChem CID: 16408075

CALCULATED PROPERTIES

• Acid pKa: 15.585743
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6225324
• LogD (pH = 7.4): 2.6411242
• Log P: 2.6413667
• Molar Refractivity: 86.4326 cm^3
• Polarizability: 34.73756 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds