N-[(2-chloro-6-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: 217395
• Molecular Formular: C27H17ClFN3O3
• Molecular Mass: 485.8935832
• Monoisotopic Mass: 485.09424732
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)NCc1c(F)cccc1Cl)ccn4)cccc3
• Canonical SMILES: O=C(NCc1c(F)cccc1Cl)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C27H17ClFN3O3/c28-21-6-3-7-22(29)20(21)13-31-24(33)14-35-15-8-9-23-19(12-15)17-10-11-30-25-16-4-1-2-5-18(16)27(34)32(23)26(17)25/h1-12H,13-14H2,(H,31,33)
• InChIKey: FWKYWPFVJJIYRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-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-[(2-chloro-6-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: 164273305
• PubChem CID: 16407439

CALCULATED PROPERTIES

• Acid pKa: 12.6422825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3124366
• LogD (pH = 7.4): 4.3152537
• Log P: 4.315292
• Molar Refractivity: 128.8628 cm^3
• Polarizability: 52.768017 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds