PF-06726304 50mg

CAT: 0628-A16937-50Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0628-A16937-50Size:50 mg

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CAS Number

1616287-82-1

Chemical Information

5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1(2H)-one

CAS Number	1616287-82-1
PubChem CID	86723730
IUPAC Name	5,8-dichloro-7-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3,4-dihydroisoquinolin-1-one
Molecular Formula	C22H21Cl2N3O3
Molecular Weight	446.3
XLogP	3.6
Topological Polar Surface Area	75.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	30
Formal Charge	0
Complexity	798

SMILES

CC1=CC(=C(C(=O)N1)CN2CCC3=C(C=C(C(=C3C2=O)Cl)C4=C(ON=C4C)C)Cl)C

InChI

InChI=1S/C22H21Cl2N3O3/c1-10-7-11(2)25-21(28)16(10)9-27-6-5-14-17(23)8-15(20(24)19(14)22(27)29)18-12(3)26-30-13(18)4/h7-8H,5-6,9H2,1-4H3,(H,25,28)

InChIKey

PDKDOPJQPKXNCT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1616287-82-1

CID: 86723730

Formula: C22H21Cl2N3O3

MW: 446.3

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	446.3
XLogP3	3.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	445.0959969
Monoisotopic Mass	445.0959969
Topological Polar Surface Area	75.4 Å²
Heavy Atom Count	30
Formal Charge	0
Complexity	798
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