N-[(4-fluorophenyl)methyl]-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: 217540
• Molecular Formular: C27H18FN3O3
• Molecular Mass: 451.4485232
• Monoisotopic Mass: 451.13321967
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1ccc(F)cc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)NCc1ccc(cc1)F
• InChI: InChI=1S/C27H18FN3O3/c28-17-7-5-16(6-8-17)14-30-24(32)15-34-18-9-10-23-22(13-18)20-11-12-29-25-19-3-1-2-4-21(19)27(33)31(23)26(20)25/h1-13H,14-15H2,(H,30,32)
• InChIKey: ZBMDIMAMEAQHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-fluorophenyl)methyl]-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-[(4-fluorophenyl)methyl]-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: 164273450
• PubChem CID: 16407545

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.708392
• LogD (pH = 7.4): 3.711211
• Log P: 3.7112472
• Molar Refractivity: 124.058 cm^3
• Polarizability: 50.92501 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.528499
• H Acceptors: 4
• H Donor: 1

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds