4-fluorobenzoic acid 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl 4-fluorobenzoate

• ChemBase ID: 185566
• Molecular Formular: C27H26F2N2O5
• Molecular Mass: 496.5025464
• Monoisotopic Mass: 496.18097838
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CCOC(=O)c2ccc(cc2)F)cccc1=O.C(=O)(c1ccc(cc1)F)O
• Canonical SMILES: Fc1ccc(cc1)C(=O)O.Fc1ccc(cc1)C(=O)OCCN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C20H21FN2O3.C7H5FO2/c21-17-6-4-15(5-7-17)20(25)26-9-8-22-11-14-10-16(13-22)18-2-1-3-19(24)23(18)12-14;8-6-3-1-5(2-4-6)7(9)10/h1-7,14,16H,8-13H2;1-4H,(H,9,10)
• InChIKey: QRHMGJKKDNQMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzoic acid 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl 4-fluorobenzoate
• IUPAC Traditional name: 4-fluorobenzoic acid 2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]ethyl 4-fluorobenzoate

Database IDs

• PubChem SID: 164241476
• PubChem CID: 52993431

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.16509517
• LogD (pH = 7.4): 1.5501902
• Log P: 2.051094
• Molar Refractivity: 98.5537 cm^3
• Polarizability: 36.594322 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: p-Fluorobenzoate
• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds