N-[2-(3-fluorophenyl)ethyl]-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: 217271
• Molecular Formular: C28H20FN3O3
• Molecular Mass: 465.4751032
• Monoisotopic Mass: 465.14886974
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCCc1cc(F)ccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCCc1cccc(c1)F
• InChI: InChI=1S/C28H20FN3O3/c29-18-5-3-4-17(14-18)10-12-30-25(33)16-35-19-8-9-24-23(15-19)21-11-13-31-26-20-6-1-2-7-22(20)28(34)32(24)27(21)26/h1-9,11,13-15H,10,12,16H2,(H,30,33)
• InChIKey: OVCSFGVWFLSZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-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-[2-(3-fluorophenyl)ethyl]-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: 164273181
• PubChem CID: 16407356

CALCULATED PROPERTIES

• Acid pKa: 14.461589
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.997053
• LogD (pH = 7.4): 3.9998724
• Log P: 3.9999084
• Molar Refractivity: 128.813 cm^3
• Polarizability: 52.772614 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds