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

• ChemBase ID: 202423
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)CC(C)C)C
• Canonical SMILES: CC(CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F)C
• InChI: InChI=1S/C19H22FN3O2/c1-11(2)9-22-10-16(24)23-7-6-13-14-8-12(20)4-5-15(14)21-17(13)19(23,3)18(22)25/h4-5,8,11,21H,6-7,9-10H2,1-3H3/t19-/m0/s1
• InChIKey: KMUBJTBYHZBJBA-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-2-methyl-4-(2-methylpropyl)-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)-13-fluoro-2-methyl-4-(2-methylpropyl)-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: 164258333
• PubChem CID: 6570502

CALCULATED PROPERTIES

• Acid pKa: 15.078097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0516376
• LogD (pH = 7.4): 2.0516376
• Log P: 2.0516376
• Molar Refractivity: 92.7058 cm^3
• Polarizability: 36.397594 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds