(15R)-12-(4-fluorophenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

• ChemBase ID: 198182
• Molecular Formular: C27H23FN4O2
• Molecular Mass: 454.4955232
• Monoisotopic Mass: 454.18050422
• SMILES: N1(C(=O)[C@@H]2N(C1c1ccc(cc1)F)Cc1c(C2)c2c([nH]1)cccc2)/N=C/c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)/C=N/N1C(c2ccc(cc2)F)N2[C@@H](C1=O)Cc1c(C2)[nH]c2c1cccc2
• InChI: InChI=1S/C27H23FN4O2/c1-34-20-12-6-17(7-13-20)15-29-32-26(18-8-10-19(28)11-9-18)31-16-24-22(14-25(31)27(32)33)21-4-2-3-5-23(21)30-24/h2-13,15,25-26,30H,14,16H2,1H3/b29-15+/t25-,26?/m1/s1
• InChIKey: UJOBPXHXKSEWRU-YKWUHVLQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15R)-12-(4-fluorophenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one
• IUPAC Traditional name: (15R)-12-(4-fluorophenyl)-13-[(E)-[(4-methoxyphenyl)methylidene]amino]-8,11,13-triazatetracyclo[7.7.0.0^2,^7.0^1^1,^1^5]hexadeca-1(9),2,4,6-tetraen-14-one

Database IDs

• PubChem SID: 164254092
• PubChem CID: 16399119

CALCULATED PROPERTIES

• Acid pKa: 15.3673315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0830383
• LogD (pH = 7.4): 5.083072
• Log P: 5.0830727
• Molar Refractivity: 128.583 cm^3
• Polarizability: 49.9177 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds