(2S)-4-(butan-2-yl)-13-fluoro-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: 202569
• Molecular Formular: C19H22FN3O2
• Molecular Mass: 343.3952832
• Monoisotopic Mass: 343.16960518
• SMILES: [C@@]12(c3c(c4c([nH]3)ccc(c4)F)CCN2C(=O)CN(C1=O)C(CC)C)C
• Canonical SMILES: CCC(N1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F)C
• InChI: InChI=1S/C19H22FN3O2/c1-4-11(2)22-10-16(24)23-8-7-13-14-9-12(20)5-6-15(14)21-17(13)19(23,3)18(22)25/h5-6,9,11,21H,4,7-8,10H2,1-3H3/t11?,19-/m0/s1
• InChIKey: HFUZMWTXWYCCPD-OWRIGNJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(butan-2-yl)-13-fluoro-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)-13-fluoro-2-methyl-4-(sec-butyl)-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: 164258479
• PubChem CID: 16400232

CALCULATED PROPERTIES

• Acid pKa: 15.078094
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1032398
• LogD (pH = 7.4): 2.1032398
• Log P: 2.1032398
• Molar Refractivity: 92.653 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