5-[(2-chloro-6-fluorophenyl)methoxy]-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: 217440
• Molecular Formular: C27H18ClFN2O4
• Molecular Mass: 488.8942232
• Monoisotopic Mass: 488.09391297
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1c(Cl)cccc1F)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)c(=O)n1c3c2nccc3c2c1ccc(c2)OCc1c(F)cccc1Cl
• InChI: InChI=1S/C27H18ClFN2O4/c1-33-22-9-7-16-23(26(22)34-2)27(32)31-21-8-6-14(35-13-18-19(28)4-3-5-20(18)29)12-17(21)15-10-11-30-24(16)25(15)31/h3-12H,13H2,1-2H3
• InChIKey: IJPALHCPVOZCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-chloro-6-fluorophenyl)methoxy]-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: 5-[(2-chloro-6-fluorophenyl)methoxy]-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: 164273350
• PubChem CID: 16407476

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.1021333
• LogD (pH = 7.4): 5.1051936
• Log P: 5.1052327
• Molar Refractivity: 128.9857 cm^3
• Polarizability: 52.911625 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds