5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-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: 217031
• Molecular Formular: C27H18N2O2
• Molecular Mass: 402.44402
• Monoisotopic Mass: 402.13682783
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OC/C=C/c1ccccc1)ccn4)cccc3
• Canonical SMILES: O=c1c2ccccc2c2c3n1c1ccc(cc1c3ccn2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C27H18N2O2/c30-27-22-11-5-4-10-20(22)25-26-21(14-15-28-25)23-17-19(12-13-24(23)29(26)27)31-16-6-9-18-7-2-1-3-8-18/h1-15,17H,16H2/b9-6+
• InChIKey: FYZADZLESLNPLC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-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-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-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: 164272941
• PubChem CID: 8016498

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.2808495
• LogD (pH = 7.4): 5.2837076
• Log P: 5.2837443
• Molar Refractivity: 121.3567 cm^3
• Polarizability: 50.1095 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds