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

• ChemBase ID: 216218
• Molecular Formular: C28H26N2O5
• Molecular Mass: 470.51644
• Monoisotopic Mass: 470.18417194
• SMILES: n12c([C@@H]3CN(C(=O)C(Oc4c(c5oc(=O)c6c(c5cc4)cccc6)C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Oc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C28H26N2O5/c1-16-24(11-10-21-20-6-3-4-7-22(20)28(33)35-26(16)21)34-17(2)27(32)29-13-18-12-19(15-29)23-8-5-9-25(31)30(23)14-18/h3-11,17-19H,12-15H2,1-2H3
• InChIKey: GXTFVQZVTBUXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanoyl]-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-oxobenzo[c]chromen-3-yl}oxy)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272128
• PubChem CID: 16406643

CALCULATED PROPERTIES

• Acid pKa: 17.282974
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8812594
• LogD (pH = 7.4): 2.8812594
• Log P: 2.8812594
• Molar Refractivity: 132.8725 cm^3
• Polarizability: 51.076427 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