(1R,9R)-11-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 215078
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: n12c([C@@H]3CN(C(=O)CCn4c(nc5c4cccc5)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCn1c(C)nc2c1cccc2
• InChI: InChI=1S/C22H24N4O2/c1-15-23-18-5-2-3-6-20(18)25(15)10-9-21(27)24-12-16-11-17(14-24)19-7-4-8-22(28)26(19)13-16/h2-8,16-17H,9-14H2,1H3
• InChIKey: QQAUCENVHPOCEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[3-(2-methyl-1H-1,3-benzodiazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[3-(2-methyl-1,3-benzodiazol-1-yl)propanoyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164270988
• PubChem CID: 16405722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.19322911
• LogD (pH = 7.4): 0.8510265
• Log P: 0.8746752
• Molar Refractivity: 108.9404 cm^3
• Polarizability: 41.935562 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds