(2S)-4-(2-fluorophenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10,12,14-tetraene-3,5-dione

• ChemBase ID: 202949
• Molecular Formular: C21H18FN3O3
• Molecular Mass: 379.3843232
• Monoisotopic Mass: 379.13321967
• SMILES: [C@]12(N(C(=O)N(C1=O)c1c(F)cccc1)CCc1c2[nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN3[C@](c1[nH]2)(C)C(=O)N(C3=O)c1ccccc1F
• InChI: InChI=1S/C21H18FN3O3/c1-21-18-13(14-11-12(28-2)7-8-16(14)23-18)9-10-24(21)20(27)25(19(21)26)17-6-4-3-5-15(17)22/h3-8,11,23H,9-10H2,1-2H3/t21-/m0/s1
• InChIKey: RPUMDJWDSJZEEP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2-fluorophenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione
• IUPAC Traditional name: (2S)-4-(2-fluorophenyl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.0^2,^6.0^1^0,^1^5]hexadeca-1(9),10,12,14-tetraene-3,5-dione

Database IDs

• PubChem SID: 164258859
• PubChem CID: 6570848

CALCULATED PROPERTIES

• Acid pKa: 15.332802
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0679677
• LogD (pH = 7.4): 3.0679677
• Log P: 3.0679677
• Molar Refractivity: 100.6415 cm^3
• Polarizability: 39.288887 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds