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761460-08-6 | Paliperidone N-Oxide
CAS No: 761460-08-6 Catalog No: AG005FFA MDL No:
Product Description
Catalog Number:
AG005FFA
Chemical Name:
Paliperidone N-Oxide
CAS Number:
761460-08-6
Molecular Formula:
C23H27FN4O4
Molecular Weight:
442.4833
IUPAC Name:
3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1-oxidopiperidin-1-ium-1-yl]ethyl]-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
InChI:
InChI=1S/C23H27FN4O4/c1-14-17(23(30)27-9-2-3-19(29)22(27)25-14)8-12-28(31)10-6-15(7-11-28)21-18-5-4-16(24)13-20(18)32-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3
InChI Key:
SOGHBNZGNKDZHD-UHFFFAOYSA-N
SMILES:
Fc1ccc2c(c1)onc2C1CC[N+](CC1)([O-])CCc1c(C)nc2n(c1=O)CCCC2O
Properties
Complexity:
810
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
442.202g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
442.491g/mol
Monoisotopic Mass:
442.202g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
97A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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