15-[(3-hydroxypropyl)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: 218309
• Molecular Formular: C19H16N2O2
• Molecular Mass: 304.34254
• Monoisotopic Mass: 304.12117776
• SMILES: c12c3c(C(=O)c4c1cccc4)cccc3nc(c2)NCCCO
• Canonical SMILES: OCCCNc1nc2cccc3c2c(c1)c1ccccc1C3=O
• InChI: InChI=1S/C19H16N2O2/c22-10-4-9-20-17-11-15-12-5-1-2-6-13(12)19(23)14-7-3-8-16(21-17)18(14)15/h1-3,5-8,11,22H,4,9-10H2,(H,20,21)
• InChIKey: HIQXANGERKNXHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-[(3-hydroxypropyl)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-[(3-hydroxypropyl)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: 164274219
• PubChem CID: 16408281

CALCULATED PROPERTIES

• Acid pKa: 15.9330635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6815646
• LogD (pH = 7.4): 2.7010717
• Log P: 2.7013264
• Molar Refractivity: 91.298 cm^3
• Polarizability: 36.5846 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds