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Also known as: 763114-04-1, 1187479-72-6, Tert-butyl 4-[2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate, Tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-benzoyl)piperazin-1-carboxylate, N-[(1s)-2-[[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-y, Ldwyspdhyslkig-uhfffaoysa-n
Molecular Formula
C25H27FN4O4
Molecular Weight
466.5  g/mol
InChI Key
LDWYSPDHYSLKIG-UHFFFAOYSA-N

763114-04-1
1 2D Structure

763114-04-1

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
tert-butyl 4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate
2.1.2 InChI
InChI=1S/C25H27FN4O4/c1-25(2,3)34-24(33)30-12-10-29(11-13-30)23(32)19-14-16(8-9-20(19)26)15-21-17-6-4-5-7-18(17)22(31)28-27-21/h4-9,14H,10-13,15H2,1-3H3,(H,28,31)
2.1.3 InChI Key
LDWYSPDHYSLKIG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 763114-04-1

2. 1187479-72-6

3. Tert-butyl 4-[2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoyl]piperazine-1-carboxylate

4. Tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)-benzoyl)piperazin-1-carboxylate

5. N-[(1s)-2-[[(1r)-1-[(3as,4s,6s,7ar)-hexahydro-3a,5,5-trimethyl-4,6-methano-1,3,2-benzodioxaborol-2-y

6. Ldwyspdhyslkig-uhfffaoysa-n

7. Tert-butyl 4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-carboxylate

8. Tert-butyl 4-[2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl]piperazin-1-carboxylate

9. Tert-butyl 4-{2-fluoro-5-[(4-oxo-3h-phthalazin-1-yl)methyl]benzoyl}piperazine-1-carboxylate

10. Olaparib Impurity 12

11. Schembl2474012

12. C25h27fn4o4

13. Amy36893

14. Bcp18907

15. Cs-m0383

16. Akos030568008

17. Cs-13339

18. Db-233776

19. Db-299163

20. 4-[2-fluoro-5-(4-oxo-3,4-dihydro-phthalazin-1-ylmethyl)-benzoyl]-piperazine-1-carboxylic Acid Tert-butyl Ester

21. Tert-butyl-4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazin-1-carboxylate

22. Tert-butyl4-(2-fluoro-5-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)benzoyl)piperazine-1-carboxylate

2.3 Create Date
2009-01-19
3 Chemical and Physical Properties
Molecular Weight 466.5 g/mol
Molecular Formula C25H27FN4O4
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count5
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area91.3
Heavy Atom Count34
Formal Charge0
Complexity818
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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