5-[(3-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: 217050
• Molecular Formular: C27H19FN2O4
• Molecular Mass: 454.4491632
• Monoisotopic Mass: 454.13288532
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1cc(F)ccc1)ccn4)ccc(c3OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1c(=O)n1c3ccc(cc3c3c1c2ncc3)OCc1cccc(c1)F
• InChI: InChI=1S/C27H19FN2O4/c1-32-22-9-7-19-23(26(22)33-2)27(31)30-21-8-6-17(34-14-15-4-3-5-16(28)12-15)13-20(21)18-10-11-29-24(19)25(18)30/h3-13H,14H2,1-2H3
• InChIKey: YTBXZKJZDZCIEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3-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-[(3-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: 164272960
• PubChem CID: 16407187

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.4980874
• LogD (pH = 7.4): 4.5011487
• Log P: 4.501188
• Molar Refractivity: 124.1809 cm^3
• Polarizability: 51.0627 Å^3
• Polar Surface Area: 62.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds