5-fluoro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

• ChemBase ID: 193156
• Molecular Formular: C18H14FNO3
• Molecular Mass: 311.3070632
• Monoisotopic Mass: 311.09577153
• SMILES: N12C(=O)c3c(C1CC(c1c2ccc(c1)F)C)cccc3C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)C(C)CC1N2C(=O)c2c1cccc2C(=O)O
• InChI: InChI=1S/C18H14FNO3/c1-9-7-15-11-3-2-4-12(18(22)23)16(11)17(21)20(15)14-6-5-10(19)8-13(9)14/h2-6,8-9,15H,7H2,1H3,(H,22,23)
• InChIKey: BRWSLDOWDJZBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid
• IUPAC Traditional name: 5-fluoro-8-methyl-17-oxo-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-15-carboxylic acid

Database IDs

• PubChem SID: 164249066
• PubChem CID: 2911723

CALCULATED PROPERTIES

• Acid pKa: 2.8556757
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71982616
• LogD (pH = 7.4): -0.1774651
• Log P: 3.311952
• Molar Refractivity: 82.864 cm^3
• Polarizability: 30.860945 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds