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

• ChemBase ID: 183681
• Molecular Formular: C19H18N2O4
• Molecular Mass: 338.35722
• Monoisotopic Mass: 338.12665707
• SMILES: n12c([C@@H]3CN(C(=O)c4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H18N2O4/c22-18-3-1-2-15-14-6-12(9-21(15)18)8-20(10-14)19(23)13-4-5-16-17(7-13)25-11-24-16/h1-5,7,12,14H,6,8-11H2/t12-,14+/m1/s1
• InChIKey: BSKHPQYOXPNHRS-OCCSQVGLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239591
• PubChem CID: 928419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.80749255
• LogD (pH = 7.4): 0.80749655
• Log P: 0.80749655
• Molar Refractivity: 92.9316 cm^3
• Polarizability: 34.456207 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds