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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Cin-102, Deudomperidone (usan), Deudomperidone [usan], 2121525-08-2, Hn0vib0w8w, Deudomperidone [inn]

Molecular Formula

C₂₂H₂₄ClN₅O₂

Molecular Weight

429.9 g/mol

InChI Key

FGXWKSZFVQUSTL-GYABSUSNSA-N

FDA UNII

HN0VIB0W8W

1 2D Structure

Deudomperidone

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]-4,5,6,7-tetradeuterio-1H-benzimidazol-2-one

2.1.2 InChI

InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)/i1D,2D,4D,5D

2.1.3 InChI Key

FGXWKSZFVQUSTL-GYABSUSNSA-N

2.1.4 Canonical SMILES

C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O

2.1.5 Isomeric SMILES

[2H]C1=C(C(=C2C(=C1[2H])NC(=O)N2CCCN3CCC(CC3)N4C5=C(C=C(C=C5)Cl)NC4=O)[2H])[2H]

2.2 Other Identifiers

2.2.1 UNII

HN0VIB0W8W

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Cin-102

2.3.2 Depositor-Supplied Synonyms

1. Cin-102

2. Deudomperidone (usan)

3. Deudomperidone [usan]

4. 2121525-08-2

5. Hn0vib0w8w

6. Deudomperidone [inn]

7. Chembl4594380

8. Hy-b0411s1

9. Cs-0213547

10. D11864

11. 2h-benzimidazol-2-one-4,5,6,7-d4, 1-(3-(4-(5-chloro-2,3-dihydro-2-oxo-1h-benzimidazol-1-yl)-1-piperidinyl)propyl)-1,3-dihydro-

12. 3-(3-(4-(5-chloro-2-oxo-3hbenzimidazol-1-yl)-1- Piperidyl)propyl)-4,5,6,7- Tetradeutero-1h-benzimidazol-2- One

13. 3-[3-[4-(5-chloro-2-oxo-3h-benzimidazol-1-yl)piperidin-1-yl]propyl]-4,5,6,7-tetradeuterio-1h-benzimidazol-2-one

2.4 Create Date

2020-08-13

3 Chemical and Physical Properties

Molecular Formula	C₂₂H₂₄ClN₅O₂
Molecular Weight	429.9 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	5
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	67.9
Heavy Atom Count	30
Formal Charge	0
Complexity	655
Isotope Atom Count	4
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