15-(pyrrolidin-1-yl)-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: 217958
• Molecular Formular: C20H16N2O
• Molecular Mass: 300.35384
• Monoisotopic Mass: 300.12626314
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)N1CCCC1
• Canonical SMILES: O=C1c2ccccc2c2c3c1cccc3nc(c2)N1CCCC1
• InChI: InChI=1S/C20H16N2O/c23-20-14-7-2-1-6-13(14)16-12-18(22-10-3-4-11-22)21-17-9-5-8-15(20)19(16)17/h1-2,5-9,12H,3-4,10-11H2
• InChIKey: MSEDXTZQYVCCCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(pyrrolidin-1-yl)-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-(pyrrolidin-1-yl)-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: 164273868
• PubChem CID: 16407945

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3595223
• LogD (pH = 7.4): 4.3723655
• Log P: 4.372532
• Molar Refractivity: 91.9161 cm^3
• Polarizability: 37.132492 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds