16,17-dimethoxy-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: 208584
• Molecular Formular: C20H14N2O3
• Molecular Mass: 330.33676
• Monoisotopic Mass: 330.10044232
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nccc3c2c1cccc2
• InChI: InChI=1S/C20H14N2O3/c1-24-15-8-7-13-16(19(15)25-2)20(23)22-14-6-4-3-5-11(14)12-9-10-21-17(13)18(12)22/h3-10H,1-2H3
• InChIKey: VCZWJHZKXTWTDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-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: 16,17-dimethoxy-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: 164264494
• PubChem CID: 4834542

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7900932
• LogD (pH = 7.4): 2.7916641
• Log P: 2.7916842
• Molar Refractivity: 92.8887 cm^3
• Polarizability: 39.37967 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds