(2S)-4-[(4-fluorophenyl)methyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 194726
• Molecular Formular: C23H22FN3O3
• Molecular Mass: 407.4374832
• Monoisotopic Mass: 407.1645198
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)OC)CCN1C(=O)CN(C2=O)Cc1ccc(F)cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(CC3=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C23H22FN3O3/c1-23-21-17(18-11-16(30-2)7-8-19(18)25-21)9-10-27(23)20(28)13-26(22(23)29)12-14-3-5-15(24)6-4-14/h3-8,11,25H,9-10,12-13H2,1-2H3/t23-/m0/s1
• InChIKey: JXLWIYCUZMBFLL-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-[(4-fluorophenyl)methyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-4-[(4-fluorophenyl)methyl]-13-methoxy-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164250636
• PubChem CID: 6568062

CALCULATED PROPERTIES

• Acid pKa: 15.334271
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3741364
• LogD (pH = 7.4): 2.3741364
• Log P: 2.3741364
• Molar Refractivity: 110.0374 cm^3
• Polarizability: 42.979515 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds