(1R)-11-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 215239
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: n12c([C@@H]3CN(C(=O)CCc4nc5c([nH]4)cccc5)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H22N4O2/c26-20(9-8-19-22-16-4-1-2-5-17(16)23-19)24-11-14-10-15(13-24)18-6-3-7-21(27)25(18)12-14/h1-7,14-15H,8-13H2,(H,22,23)
• InChIKey: LOZAWQBBEDYVCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-11-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R)-11-[3-(1H-1,3-benzodiazol-2-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164271149
• PubChem CID: 7068628

CALCULATED PROPERTIES

• Acid pKa: 11.824257
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52716863
• LogD (pH = 7.4): 0.7568643
• Log P: 0.76086587
• Molar Refractivity: 104.153 cm^3
• Polarizability: 40.17261 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds