5-(benzyloxy)-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-19-one

• ChemBase ID: 217110
• Molecular Formular: C25H16N2O2
• Molecular Mass: 376.40674
• Monoisotopic Mass: 376.12117776
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccccc1)ccn4)cccc3
• Canonical SMILES: O=c1c2ccccc2c2c3n1c1ccc(cc1c3ccn2)OCc1ccccc1
• InChI: InChI=1S/C25H16N2O2/c28-25-20-9-5-4-8-18(20)23-24-19(12-13-26-23)21-14-17(10-11-22(21)27(24)25)29-15-16-6-2-1-3-7-16/h1-14H,15H2
• InChIKey: OXBSPPACOHHZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-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-19-one
• IUPAC Traditional name: 5-(benzyloxy)-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-19-one

Database IDs

• PubChem SID: 164273020
• PubChem CID: 8016521

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6709385
• LogD (pH = 7.4): 4.673792
• Log P: 4.6738286
• Molar Refractivity: 111.0381 cm^3
• Polarizability: 46.55944 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds