763114-04-1

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CHEMISTRY

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BUILDING BLOCK

1 Suppliers, 1 End Use APIs, 28 Related Intermediates

1 Suppliers
1 End Use APIs
28 Related Intermediates

Chemistry

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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

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 Formula	C₂₅H₂₇FN₄O₄
Molecular Weight	466.5 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	91.3
Heavy Atom Count	34
Formal Charge	0
Complexity	818
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1