N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]butanamide

• ChemBase ID: 201384
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n12c([C@@H]3CN(C(=O)CCC(=O)NCc4cc5c(OCO5)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H25N3O5/c27-21(24-10-15-4-5-19-20(9-15)31-14-30-19)6-7-22(28)25-11-16-8-17(13-25)18-2-1-3-23(29)26(18)12-16/h1-5,9,16-17H,6-8,10-14H2,(H,24,27)
• InChIKey: FWXSYKYTVULMFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-4-oxo-4-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]butanamide

Database IDs

• PubChem SID: 164257294
• PubChem CID: 1759734

CALCULATED PROPERTIES

• Acid pKa: 15.171983
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.08061005
• LogD (pH = 7.4): -0.08060858
• Log P: -0.08060855
• Molar Refractivity: 114.4859 cm^3
• Polarizability: 43.26063 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds