9-(4-ethylphenyl)-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: 217277
• Molecular Formular: C26H18N2O
• Molecular Mass: 374.43392
• Monoisotopic Mass: 374.14191321
• SMILES: n12c(=O)c3c(c4c1c(c1c2cccc1)c(cn4)c1ccc(cc1)CC)cccc3
• Canonical SMILES: CCc1ccc(cc1)c1cnc2c3c1c1ccccc1n3c(=O)c1c2cccc1
• InChI: InChI=1S/C26H18N2O/c1-2-16-11-13-17(14-12-16)21-15-27-24-18-7-3-4-8-19(18)26(29)28-22-10-6-5-9-20(22)23(21)25(24)28/h3-15H,2H2,1H3
• InChIKey: VWQAAYPQSDEAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-ethylphenyl)-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-ethylphenyl)-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: 164273187
• PubChem CID: 4970782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.7116427
• LogD (pH = 7.4): 5.7122345
• Log P: 5.712242
• Molar Refractivity: 114.7407 cm^3
• Polarizability: 49.219772 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds