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

• ChemBase ID: 196171
• Molecular Formular: C21H23FN4O3
• Molecular Mass: 398.4307232
• Monoisotopic Mass: 398.17541884
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(F)ccc4)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1cccc(c1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C21H23FN4O3/c1-13(20(28)24-17-5-2-4-16(22)9-17)23-21(29)25-10-14-8-15(12-25)18-6-3-7-19(27)26(18)11-14/h2-7,9,13-15H,8,10-12H2,1H3,(H,23,29)(H,24,28)/t13-,14?,15?/m0/s1
• InChIKey: GJLOQKPEKVPEGK-NFOMZHRRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252081
• PubChem CID: 5581164

CALCULATED PROPERTIES

• Acid pKa: 12.858139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8439704
• LogD (pH = 7.4): 0.84396917
• Log P: 0.8439706
• Molar Refractivity: 109.1398 cm^3
• Polarizability: 39.76111 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds