9-(4-fluorophenyl)-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: 217374
• Molecular Formular: C26H17FN2O3
• Molecular Mass: 424.4231832
• Monoisotopic Mass: 424.12232063
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)F)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3c2ncc(c3c2c1cccc2)c1ccc(cc1)F
• InChI: InChI=1S/C26H17FN2O3/c1-31-20-12-11-17-22(25(20)32-2)26(30)29-19-6-4-3-5-16(19)21-18(13-28-23(17)24(21)29)14-7-9-15(27)10-8-14/h3-13H,1-2H3
• InChIKey: KVRACSZKKFCFEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-fluorophenyl)-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-(4-fluorophenyl)-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: 164273284
• PubChem CID: 16407425

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.5809684
• LogD (pH = 7.4): 4.5816035
• Log P: 4.5816116
• Molar Refractivity: 118.2413 cm^3
• Polarizability: 49.985943 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