N-(3-fluorophenyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

• ChemBase ID: 216934
• Molecular Formular: C26H16FN3O3
• Molecular Mass: 437.4219432
• Monoisotopic Mass: 437.11756961
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)Nc1cc(F)ccc1)ccn4)cccc3
• Canonical SMILES: O=C(Nc1cccc(c1)F)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C26H16FN3O3/c27-15-4-3-5-16(12-15)29-23(31)14-33-17-8-9-22-21(13-17)19-10-11-28-24-18-6-1-2-7-20(18)26(32)30(22)25(19)24/h1-13H,14H2,(H,29,31)
• InChIKey: LLYCOGNZNXVQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-fluorophenyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide
• IUPAC Traditional name: N-(3-fluorophenyl)-2-({19-oxo-1,11-diazapentacyclo[10.7.1.0^2,^7.0^8,^2^0.0^1^3,^1^8]icosa-2(7),3,5,8(20),9,11,13,15,17-nonaen-5-yl}oxy)acetamide

Database IDs

• PubChem SID: 164272844
• PubChem CID: 16407095

CALCULATED PROPERTIES

• Acid pKa: 12.349185
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.0014873
• LogD (pH = 7.4): 4.0043015
• Log P: 4.0043426
• Molar Refractivity: 121.0038 cm^3
• Polarizability: 49.070667 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds