10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one

• ChemBase ID: 5269
• Molecular Formular: C17H14FN3OS
• Molecular Mass: 327.3759632
• Monoisotopic Mass: 327.0841613
• SMILES: O=c1c2n(C)c3cc(C)sc3c2cnn1Cc1ccccc1F
• Canonical SMILES: Cc1sc2c(c1)n(c1c2cnn(c1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C17H14FN3OS/c1-10-7-14-16(23-10)12-8-19-21(17(22)15(12)20(14)2)9-11-5-3-4-6-13(11)18/h3-8H,9H2,1-2H3
• InChIKey: IEWYEWDDQWYJLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
• IUPAC Traditional name: 10-[(2-fluorophenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.0^{2,6}]dodeca-1(8),2(6),4,11-tetraen-9-one
• Synonyms: 6-(2-fluorobenzyl)-2,4-dimethyl-4,6-dihydro-5H-thieno[2',3':4,5]pyrrolo[2,3-d]pyridazin-5-one

Database IDs

• PubChem SID: 99444099; 160968698
• PubChem CID: 654376

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8555868
• LogD (pH = 7.4): 3.855588
• Log P: 3.855588
• Molar Refractivity: 89.7101 cm^3
• Polarizability: 33.469746 Å^3
• Polar Surface Area: 37.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.09
• LOG S: -3.79
• Solubility (Water): 5.28e-02 g/l

DETAILS

DrugBank - DB07628

Drug information: experimental