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

2.1.2 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/h2-8,15-16,25H,1H3,(H,26,28)/t15-,16-/m1/s1

2.1.3 InChI Key

IUEWAGVJRJORLA-HZPDHXFCSA-N

2.1.4 Canonical SMILES

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

2.1.5 Isomeric SMILES

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

2010-03-15

3 Chemical and Physical Properties

Molecular Formula	C₁₉H₁₄F₂N₆O
Molecular Weight	380.4 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	2
Exact Mass	380.11971542 g/mol
Monoisotopic Mass	380.11971542 g/mol
Topological Polar Surface Area	84.2 A^2
Heavy Atom Count	28
Formal Charge	0
Complexity	826
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	1

Talazoparib

Talazoparib

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