AZD-2461 10mg

CAT: 0628-A12393-10Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0628-A12393-10Size:10 mg

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CAS Number

1174043-16-3

Chemical Information

Azd-2461

an inhibitor of poly(ADP-ribose) polymerase 1; structure in first source

CAS Number	1174043-16-3
PubChem CID	44199317
IUPAC Name	4-[[4-fluoro-3-(4-methoxypiperidine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
Molecular Formula	C22H22FN3O3
Molecular Weight	395.4
XLogP	2.6
Topological Polar Surface Area	71
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	29
Formal Charge	0
Complexity	647

SMILES

COC1CCN(CC1)C(=O)C2=C(C=CC(=C2)CC3=NNC(=O)C4=CC=CC=C43)F

InChI

InChI=1S/C22H22FN3O3/c1-29-15-8-10-26(11-9-15)22(28)18-12-14(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(27)25-24-20/h2-7,12,15H,8-11,13H2,1H3,(H,25,27)

InChIKey

HYNBNUYQTQIHJK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1174043-16-3

CID: 44199317

Formula: C22H22FN3O3

MW: 395.4

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	395.4
XLogP3	2.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	395.16451973
Monoisotopic Mass	395.16451973
Topological Polar Surface Area	71 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	647
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
Compound Is Canonicalized	Yes