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

• ChemBase ID: 202614
• Molecular Formular: C21H26FN3O3
• Molecular Mass: 387.4478432
• Monoisotopic Mass: 387.19581993
• SMILES: [C@]12(c3c(c4c([nH]3)ccc(c4)F)CCN1C(=O)CN(C2=O)CCCOC(C)C)C
• Canonical SMILES: CC(OCCCN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1CC2)cc(cc3)F)C
• InChI: InChI=1S/C21H26FN3O3/c1-13(2)28-10-4-8-24-12-18(26)25-9-7-15-16-11-14(22)5-6-17(16)23-19(15)21(25,3)20(24)27/h5-6,11,13,23H,4,7-10,12H2,1-3H3/t21-/m0/s1
• InChIKey: QNVVXHZGODEIKZ-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-13-fluoro-2-methyl-4-[3-(propan-2-yloxy)propyl]-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-4-(3-isopropoxypropyl)-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: 164258524
• PubChem CID: 6570611

CALCULATED PROPERTIES

• Acid pKa: 15.078097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5937017
• LogD (pH = 7.4): 1.5937017
• Log P: 1.5937017
• Molar Refractivity: 104.0379 cm^3
• Polarizability: 40.782635 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds