9-(2H-1,3-benzodioxol-5-yl)-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: 216973
• Molecular Formular: C25H14N2O3
• Molecular Mass: 390.39026
• Monoisotopic Mass: 390.10044232
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(c1cc2c(OCO2)cc1)cn4)cccc3
• Canonical SMILES: O=c1c2ccccc2c2c3n1c1ccccc1c3c(cn2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H14N2O3/c28-25-16-6-2-1-5-15(16)23-24-22(17-7-3-4-8-19(17)27(24)25)18(12-26-23)14-9-10-20-21(11-14)30-13-29-20/h1-12H,13H2
• InChIKey: XTDRWSIEHFNZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2H-1,3-benzodioxol-5-yl)-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: 9-(2H-1,3-benzodioxol-5-yl)-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: 164272883
• PubChem CID: 8016463

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.376902
• LogD (pH = 7.4): 4.377478
• Log P: 4.3774853
• Molar Refractivity: 110.8654 cm^3
• Polarizability: 47.86355 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds