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CHEMISTRY
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3 FDF Dossiers, 3 Canada

3 FDF Dossiers
3 Canada

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Chemistry

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Also known as: 0s6b72e3lk, 4h-pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-, (2r,3r)-2,3-dihydroxybutanedioate (1:1), 666179-92-6, Unii-0s6b72e3lk, Schembl6703479, Q27237182

Molecular Formula

C₂₇H₃₃FN₄O₈

Molecular Weight

560.6 g/mol

InChI Key

KSWIOGDSXUFKOC-LREBCSMRSA-N

FDA UNII

0S6B72E3LK

1 2D Structure

UNII-0S6B72E3LK

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,3R)-2,3-dihydroxybutanedioic acid;3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

2.1.2 InChI

InChI=1S/C23H27FN4O2.C4H6O6/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22;5-1(3(7)8)2(6)4(9)10/h5-6,14,16H,2-4,7-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

2.1.3 InChI Key

KSWIOGDSXUFKOC-LREBCSMRSA-N

2.1.4 Canonical SMILES

CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.C(C(C(=O)O)O)(C(=O)O)O

2.1.5 Isomeric SMILES

CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O

2.2 Other Identifiers

2.2.1 UNII

0S6B72E3LK

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 0s6b72e3lk

2. 4h-pyrido(1,2-a)pyrimidin-4-one, 3-(2-(4-(6-fluoro-1,2-benzisoxazol-3-yl)-1-piperidinyl)ethyl)-6,7,8,9-tetrahydro-2-methyl-, (2r,3r)-2,3-dihydroxybutanedioate (1:1)

3. 666179-92-6

4. Unii-0s6b72e3lk

5. Schembl6703479

6. Q27237182

2.4 Create Date

2012-12-01

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₃FN₄O₈
Molecular Weight	560.6 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	560.22824219 g/mol
Monoisotopic Mass	560.22824219 g/mol
Topological Polar Surface Area	177 Å²
Heavy Atom Count	40
Formal Charge	0
Complexity	865
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2