(11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5,7,9(13)-tetraen-4-one

• ChemBase ID: 312921
• Molecular Formular: C19H14F2N6O
• Molecular Mass: 380.3508664
• Monoisotopic Mass: 380.11971554
• SMILES: c1c(cc2c3c1c(=O)[nH]nc3[C@@H]([C@H](N2)c1ccc(cc1)F)c1ncnn1C)F
• Canonical SMILES: Fc1ccc(cc1)[C@H]1Nc2cc(F)cc3c2c([C@@H]1c1ncnn1C)n[nH]c3=O
• InChI: InChI=1S/C19H14F2N6O/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28/h2-8,15-16,24H,1H3,(H,26,28)/t15-,16-/m1/s1
• InChIKey: HWGQMRYQVZSGDQ-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(1-methyl-1H-1,2,4-triazol-5-yl)-2,3,10-triazatricyclo[7.3.1.0^5,^1^3]trideca-1,5,7,9(13)-tetraen-4-one
• IUPAC Traditional name: (11S,12R)-7-fluoro-11-(4-fluorophenyl)-12-(2-methyl-1,2,4-triazol-3-yl)-2,3,10-triazatricyclo[7.3.1.0^5,^1^3]trideca-1,5,7,9(13)-tetraen-4-one
• Synonyms: LT-673; BMN 673

Database IDs

• CAS Number: 1207456-01-6

CALCULATED PROPERTIES

• Acid pKa: 10.404863
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1114082
• LogD (pH = 7.4): 2.1110826
• Log P: 2.1114736
• Molar Refractivity: 111.2702 cm^3
• Polarizability: 35.419308 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: PARP

Product Information

• Salt Data: Free Base