(1R)-7-(4-hydroxyphenyl)-9-phenyl-10,17-diazatetracyclo[8.7.0.01,6.011,16]heptadeca-8,11,14,16-tetraen-13-one

• ChemBase ID: 184224
• Molecular Formular: C27H24N2O2
• Molecular Mass: 408.49166
• Monoisotopic Mass: 408.18377802
• SMILES: N12[C@]3(N=C4C1=CC(=O)C=C4)C(C(C=C2c1ccccc1)c1ccc(cc1)O)CCCC3
• Canonical SMILES: O=C1C=CC2=N[C@]34N(C2=C1)C(=CC(C4CCCC3)c1ccc(cc1)O)c1ccccc1
• InChI: InChI=1S/C27H24N2O2/c30-20-11-9-18(10-12-20)22-17-25(19-6-2-1-3-7-19)29-26-16-21(31)13-14-24(26)28-27(29)15-5-4-8-23(22)27/h1-3,6-7,9-14,16-17,22-23,30H,4-5,8,15H2/t22?,23?,27-/m0/s1
• InChIKey: KJRKWYATUZJVOU-GMKWRKAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-7-(4-hydroxyphenyl)-9-phenyl-10,17-diazatetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadeca-8,11,14,16-tetraen-13-one
• IUPAC Traditional name: (1R)-7-(4-hydroxyphenyl)-9-phenyl-10,17-diazatetracyclo[8.7.0.0^1,^6.0^1^1,^1^6]heptadeca-8,11,14,16-tetraen-13-one

Database IDs

• PubChem SID: 164240134
• PubChem CID: 16395918

CALCULATED PROPERTIES

• Acid pKa: 9.497586
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.09888
• LogD (pH = 7.4): 5.595038
• Log P: 5.6106024
• Molar Refractivity: 125.8043 cm^3
• Polarizability: 46.533348 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds