2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]-N-(2,3,4-trifluorophenyl)acetamide

• ChemBase ID: 226288
• Molecular Formular: C20H16F3N3O3
• Molecular Mass: 403.3545496
• Monoisotopic Mass: 403.11437605
• SMILES: N1(C(=O)[C@H]2N(C(=O)c3c1cccc3)CCC2)CC(=O)Nc1c(c(c(cc1)F)F)F
• Canonical SMILES: O=C(CN1C(=O)[C@@H]2CCCN2C(=O)c2c1cccc2)Nc1ccc(c(c1F)F)F
• InChI: InChI=1S/C20H16F3N3O3/c21-12-7-8-13(18(23)17(12)22)24-16(27)10-26-14-5-2-1-4-11(14)19(28)25-9-3-6-15(25)20(26)29/h1-2,4-5,7-8,15H,3,6,9-10H2,(H,24,27)/t15-/m0/s1
• InChIKey: GEFOHCFSOXTSMT-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(2,3,4-trifluorophenyl)acetamide
• IUPAC Traditional name: 2-[(7S)-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]-N-(2,3,4-trifluorophenyl)acetamide

Database IDs

• PubChem SID: 164282198
• PubChem CID: 71692241

CALCULATED PROPERTIES

• Acid pKa: 11.355908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0324876
• LogD (pH = 7.4): 2.0324426
• Log P: 2.0324886
• Molar Refractivity: 98.647 cm^3
• Polarizability: 35.846077 Å^3
• Polar Surface Area: 69.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds