15-[(2-hydroxyethyl)(methyl)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: 219398
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)N(CCO)C
• Canonical SMILES: OCCN(c1nc2cccc3c2c(c1)c1ccccc1C3=O)C
• InChI: InChI=1S/C19H16N2O2/c1-21(9-10-22)17-11-15-12-5-2-3-6-13(12)19(23)14-7-4-8-16(20-17)18(14)15/h2-8,11,22H,9-10H2,1H3
• InChIKey: ZMFUMOHENIVSED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-[(2-hydroxyethyl)(methyl)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)(methyl)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: 164275308
• PubChem CID: 16409301

CALCULATED PROPERTIES

• Acid pKa: 15.577178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2632911
• LogD (pH = 7.4): 3.2764618
• Log P: 3.2766325
• Molar Refractivity: 90.6674 cm^3
• Polarizability: 36.58416 Å^3
• Polar Surface Area: 53.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds