(1R,9S)-N-(3-chloro-4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioamide

• ChemBase ID: 200785
• Molecular Formular: C18H17ClFN3OS
• Molecular Mass: 377.8634832
• Monoisotopic Mass: 377.07648908
• SMILES: n12c([C@@H]3CN(C(=S)Nc4cc(c(cc4)F)Cl)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: S=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Nc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C18H17ClFN3OS/c19-14-7-13(4-5-15(14)20)21-18(25)22-8-11-6-12(10-22)16-2-1-3-17(24)23(16)9-11/h1-5,7,11-12H,6,8-10H2,(H,21,25)
• InChIKey: RXKCHYZFZMUMFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256695
• PubChem CID: 1805548

CALCULATED PROPERTIES

• Acid pKa: 9.176425
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.874317
• LogD (pH = 7.4): 2.867559
• Log P: 2.874404
• Molar Refractivity: 104.6381 cm^3
• Polarizability: 38.243793 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds