(1S,9R)-11-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-dien-3-one

• ChemBase ID: 220014
• Molecular Formular: C21H20N4O3
• Molecular Mass: 376.4085
• Monoisotopic Mass: 376.15354052
• SMILES: n12c(C[C@@H]3CN(C(=O)Cc4n[nH]c(=O)c5c4cccc5)C[C@H]1C3)cccc2=O
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H](C1)n1c(C2)cccc1=O)Cc1n[nH]c(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N4O3/c26-19-7-3-4-14-8-13-9-15(25(14)19)12-24(11-13)20(27)10-18-16-5-1-2-6-17(16)21(28)23-22-18/h1-7,13,15H,8-12H2,(H,23,28)
• InChIKey: CZSMYMWORAMTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-dien-3-one
• IUPAC Traditional name: (1S,9R)-11-[2-(4-oxo-3H-phthalazin-1-yl)acetyl]-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-dien-3-one

Database IDs

• PubChem SID: 164275924
• PubChem CID: 17571875

CALCULATED PROPERTIES

• Acid pKa: 11.032505
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63895315
• LogD (pH = 7.4): 0.63886416
• Log P: 0.63895434
• Molar Refractivity: 105.9507 cm^3
• Polarizability: 38.704636 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds