16,17-dimethoxy-9-phenyl-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: 216871
• Molecular Formular: C26H18N2O3
• Molecular Mass: 406.43272
• Monoisotopic Mass: 406.13174245
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2ncc(c3c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C26H18N2O3/c1-30-20-13-12-17-22(25(20)31-2)26(29)28-19-11-7-6-10-16(19)21-18(14-27-23(17)24(21)28)15-8-4-3-5-9-15/h3-14H,1-2H3
• InChIKey: KSZOEOONASRENA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16,17-dimethoxy-9-phenyl-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-9-phenyl-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: 164272781
• PubChem CID: 4893289

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.4382772
• LogD (pH = 7.4): 4.4389014
• Log P: 4.4389095
• Molar Refractivity: 118.0249 cm^3
• Polarizability: 50.465378 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds