3,4-difluoro-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]benzamide

• ChemBase ID: 194746
• Molecular Formular: C19H17F2N3O2S
• Molecular Mass: 389.4189864
• Monoisotopic Mass: 389.10095424
• SMILES: n12c([C@@H]3CN(C(=S)NC(=O)c4cc(c(cc4)F)F)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)NC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H17F2N3O2S/c20-14-5-4-12(7-15(14)21)18(26)22-19(27)23-8-11-6-13(10-23)16-2-1-3-17(25)24(16)9-11/h1-5,7,11,13H,6,8-10H2,(H,22,26,27)/t11?,13-/m0/s1
• InChIKey: XPEUTNRETWJMQH-YUZLPWPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluoro-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide
• IUPAC Traditional name: 3,4-difluoro-N-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]benzamide

Database IDs

• PubChem SID: 164250656
• PubChem CID: 1798200

CALCULATED PROPERTIES

• Acid pKa: 13.8803005
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0145988
• LogD (pH = 7.4): 2.0145988
• Log P: 2.0145993
• Molar Refractivity: 103.831 cm^3
• Polarizability: 37.767532 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds