(1S,9R)-11-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216306
• Molecular Formular: C26H26N2O5
• Molecular Mass: 446.49504
• Monoisotopic Mass: 446.18417194
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c6c(c5cc4)CCCC6)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C26H26N2O5/c29-24-7-3-6-22-17-10-16(13-28(22)24)12-27(14-17)25(30)15-32-18-8-9-20-19-4-1-2-5-21(19)26(31)33-23(20)11-18/h3,6-9,11,16-17H,1-2,4-5,10,12-15H2
• InChIKey: HKBYEHNTKISRIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)acetyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272216
• PubChem CID: 16406697

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7774625
• LogD (pH = 7.4): 1.7774626
• Log P: 1.7774626
• Molar Refractivity: 123.9858 cm^3
• Polarizability: 46.72008 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds