9-(2-chlorophenyl)-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: 216904
• Molecular Formular: C26H17ClN2O3
• Molecular Mass: 440.87778
• Monoisotopic Mass: 440.09277009
• SMILES: n12c(=O)c3c(c4c1c(c(c1c(Cl)cccc1)cn4)c1c2cccc1)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2ncc(c3c2c1cccc2)c1ccccc1Cl
• InChI: InChI=1S/C26H17ClN2O3/c1-31-20-12-11-16-22(25(20)32-2)26(30)29-19-10-6-4-8-15(19)21-17(13-28-23(16)24(21)29)14-7-3-5-9-18(14)27/h3-13H,1-2H3
• InChIKey: SMNDYKSBTVSNOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-chlorophenyl)-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: 9-(2-chlorophenyl)-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: 164272814
• PubChem CID: 16407071

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0428724
• LogD (pH = 7.4): 5.042953
• Log P: 5.042954
• Molar Refractivity: 122.8297 cm^3
• Polarizability: 52.236256 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds