(1S,9S)-11-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 200025
• Molecular Formular: C21H20FN3O2
• Molecular Mass: 365.4008032
• Monoisotopic Mass: 365.15395512
• SMILES: n12c([C@@H]3CN(CC(=O)c4c5c([nH]c4)ccc(c5)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Fc1ccc2c(c1)c(c[nH]2)C(=O)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H20FN3O2/c22-15-4-5-18-16(7-15)17(8-23-18)20(26)12-24-9-13-6-14(11-24)19-2-1-3-21(27)25(19)10-13/h1-5,7-8,13-14,23H,6,9-12H2
• InChIKey: WBHDYESULWGGAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[2-(5-fluoro-1H-indol-3-yl)-2-oxoethyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164255935
• PubChem CID: 1804775

CALCULATED PROPERTIES

• Acid pKa: 13.221722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.10354888
• LogD (pH = 7.4): 1.3729447
• Log P: 1.5768806
• Molar Refractivity: 103.4276 cm^3
• Polarizability: 39.246025 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds