2-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 187012
• Molecular Formular: C22H21N3O4
• Molecular Mass: 391.41984
• Monoisotopic Mass: 391.15320617
• SMILES: N1(C(=O)c2c(C1=O)cccc2)C(C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2)C
• Canonical SMILES: O=C(C(N1C(=O)c2c(C1=O)cccc2)C)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C22H21N3O4/c1-13(25-21(28)16-5-2-3-6-17(16)22(25)29)20(27)23-10-14-9-15(12-23)18-7-4-8-19(26)24(18)11-14/h2-8,13-15H,9-12H2,1H3/t13?,14-,15+/m0/s1
• InChIKey: WJBNUYXVUUVERN-NOYMGPGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{1-oxo-1-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]propan-2-yl}isoindole-1,3-dione

Database IDs

• PubChem SID: 164242922
• PubChem CID: 16396713

CALCULATED PROPERTIES

• Acid pKa: 16.29116
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.517281
• LogD (pH = 7.4): 0.51728106
• Log P: 0.51728106
• Molar Refractivity: 108.6405 cm^3
• Polarizability: 39.70518 Å^3
• Polar Surface Area: 78.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds