N-(4-fluorophenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}propanamide

• ChemBase ID: 197146
• Molecular Formular: C21H23FN4O3
• Molecular Mass: 398.4307232
• Monoisotopic Mass: 398.17541884
• SMILES: n12c([C@@H]3CN(C(=O)NCCC(=O)Nc4ccc(F)cc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(Nc1ccc(cc1)F)CCNC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23FN4O3/c22-16-4-6-17(7-5-16)24-19(27)8-9-23-21(29)25-11-14-10-15(13-25)18-2-1-3-20(28)26(18)12-14/h1-7,14-15H,8-13H2,(H,23,29)(H,24,27)
• InChIKey: HTMKRLYOQKLMAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-fluorophenyl)-3-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}propanamide
• IUPAC Traditional name: N-(4-fluorophenyl)-3-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]propanamide

Database IDs

• PubChem SID: 164253056
• PubChem CID: 1750501

CALCULATED PROPERTIES

• Acid pKa: 14.140905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5122186
• LogD (pH = 7.4): 0.512219
• Log P: 0.5122191
• Molar Refractivity: 109.3453 cm^3
• Polarizability: 39.760887 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds