(1S,9R)-11-[2-({4-methyl-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: 216212
• Molecular Formular: C27H28N2O5
• Molecular Mass: 460.52162
• Monoisotopic Mass: 460.19982201
• SMILES: n12c([C@@H]3CN(C(=O)COc4c(c5oc(=O)c6c(c5cc4)CCCC6)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1C)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C27H28N2O5/c1-16-23(10-9-20-19-5-2-3-6-21(19)27(32)34-26(16)20)33-15-25(31)28-12-17-11-18(14-28)22-7-4-8-24(30)29(22)13-17/h4,7-10,17-18H,2-3,5-6,11-15H2,1H3
• InChIKey: CNIUVGDERFOWJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({4-methyl-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-({4-methyl-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: 164272122
• PubChem CID: 16406638

CALCULATED PROPERTIES

• Acid pKa: 16.57722
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.290884
• LogD (pH = 7.4): 2.290884
• Log P: 2.290884
• Molar Refractivity: 129.027 cm^3
• Polarizability: 48.483692 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