benzyl 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)acetate

• ChemBase ID: 217368
• Molecular Formular: C27H18N2O4
• Molecular Mass: 434.44282
• Monoisotopic Mass: 434.12665707
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCC(=O)OCc1ccccc1)ccn4)cccc3
• Canonical SMILES: O=C(COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1)OCc1ccccc1
• InChI: InChI=1S/C27H18N2O4/c30-24(33-15-17-6-2-1-3-7-17)16-32-18-10-11-23-22(14-18)20-12-13-28-25-19-8-4-5-9-21(19)27(31)29(23)26(20)25/h1-14H,15-16H2
• InChIKey: UWYUVURSFWWQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 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)acetate
• IUPAC Traditional name: benzyl 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)acetate

Database IDs

• PubChem SID: 164273278
• PubChem CID: 16407422

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.2948594
• LogD (pH = 7.4): 4.29767
• Log P: 4.297706
• Molar Refractivity: 121.8918 cm^3
• Polarizability: 50.88689 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds