1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

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

2.1.2 InChI

InChI=1S/C19H14F2N6O.C7H8O3S/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;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,25H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1

2.1.3 InChI Key

XBJSXSPNAZFBHC-QNBGGDODSA-N

2.1.4 Canonical SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)C2C(N=C3C=C(C=C4C3=C2NNC4=O)F)C5=CC=C(C=C5)F

2.1.5 Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)O.CN1C(=NC=N1)[C@@H]2[C@H](N=C3C=C(C=C4C3=C2NNC4=O)F)C5=CC=C(C=C5)F

2.2 Create Date

2012-05-28

3 Chemical and Physical Properties

Molecular Formula	C₂₆H₂₂F₂N₆O₄S
Molecular Weight	552.6 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	10
Rotatable Bond Count	3
Exact Mass	552.13913070 g/mol
Monoisotopic Mass	552.13913070 g/mol
Topological Polar Surface Area	147 A^2
Heavy Atom Count	39
Formal Charge	0
Complexity	1030
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

Talazoparib Tosylate

Talazoparib Tosylate

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