5-[(4-fluorophenyl)methoxy]-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: 217453
• Molecular Formular: C25H15FN2O2
• Molecular Mass: 394.3972032
• Monoisotopic Mass: 394.11175595
• SMILES: n12c(=O)c3c(c4c1c(c1c2ccc(c1)OCc1ccc(F)cc1)ccn4)cccc3
• Canonical SMILES: Fc1ccc(cc1)COc1ccc2c(c1)c1ccnc3c1n2c(=O)c1c3cccc1
• InChI: InChI=1S/C25H15FN2O2/c26-16-7-5-15(6-8-16)14-30-17-9-10-22-21(13-17)19-11-12-27-23-18-3-1-2-4-20(18)25(29)28(22)24(19)23/h1-13H,14H2
• InChIKey: WRQHWKDBLPVGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-fluorophenyl)methoxy]-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-[(4-fluorophenyl)methoxy]-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: 164273363
• PubChem CID: 8016767

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.81364
• LogD (pH = 7.4): 4.816494
• Log P: 4.8165307
• Molar Refractivity: 111.2545 cm^3
• Polarizability: 46.085125 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds