(1S,9R)-11-(3-phenyl-2,1-benzoxazole-5-carbonyl)-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one

• ChemBase ID: 218613
• Molecular Formular: C25H21N3O3
• Molecular Mass: 411.45254
• Monoisotopic Mass: 411.15829155
• SMILES: c12c(onc2ccc(c1)C(=O)N1C[C@@H]2n3c(C[C@H](C1)C2)cccc3=O)c1ccccc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)n1c(C2)cccc1=O)c1ccc2c(c1)c(on2)c1ccccc1
• InChI: InChI=1S/C25H21N3O3/c29-23-8-4-7-19-11-16-12-20(28(19)23)15-27(14-16)25(30)18-9-10-22-21(13-18)24(31-26-22)17-5-2-1-3-6-17/h1-10,13,16,20H,11-12,14-15H2
• InChIKey: SULUJDXXVGIPRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(3-phenyl-2,1-benzoxazole-5-carbonyl)-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-dien-3-one
• IUPAC Traditional name: (1S,9R)-11-(3-phenyl-2,1-benzoxazole-5-carbonyl)-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-dien-3-one

Database IDs

• PubChem SID: 164274523
• PubChem CID: 16408565

CALCULATED PROPERTIES

• Log P: 2.8496194
• Molar Refractivity: 119.4584 cm^3
• Polarizability: 46.433357 Å^3
• Polar Surface Area: 66.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.849617
• LogD (pH = 7.4): 2.8496194

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds