Basic information
- CAS
109826-26-8- Standard SMILES
CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21- InChIKey
HTGCJAAPDHZCHL-UHFFFAOYSA-N- Molecular formula
- C26H28N4O2
- Average molar mass
- 428.5 g/mol
- Monoisotopic mass
- 428.22122615
Overview
3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]-4-piperidinyl]-1H-benzimidazol-2-one is a member of benzimidazoles.
Names & identifiers
- Preferred name
- Zaldaride
- IUPAC
- 3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-one
- English name
- Zaldaride
- Molecular formula
- C26H28N4O2
- Molecular weight
- 428.533
Names & synonyms
Zaldaride109826-26-8Zaldaride [INN]zaldaridaDTXSID7046091UNII-GH66PET6S3GH66PET6S3ZALDARIDE [MI]ZALDARIDE [MART.]DTXCID5026091ZALDARIDE (MART.)(+-)-1-(1-((4-Methyl-4H,6H-pyrrolo(1,2-a)(4,1)benzoxazepin-4-yl)methyl)-4-piperidyl)-2-benzimidazolinone
Show more names
Zaldaride (free base)2H-Benzimidazol-2-one,1,3-dihydro-1-[1-[(4-methyl-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]-4-piperidinyl]-
zaldaridumRefChem:1958273-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]piperidin-4-yl]-1H-benzimidazol-2-oneNCGC00159544-01CAS-109826-26-8orb1738029SCHEMBL1156153CHEMBL1474352
Database identifiers
- CAS
109826-26-8- PubChem CID
- 65909
- DTXSID
DTXSID7046091- ChEMBL
CHEMBL1474352- ChEBI
CHEBI:91604
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 49.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 695
Physicochemical properties
- Melting point
- 173 · 173-175° as hydrate
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 12.04 · 12.04±0.30(Predicted)
- FDA UNII
- 66 PET6S3 · GH66PET6S3
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers4 total
奥夫仑医药（四川）有限公司17336178085 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: 3-[1-[(4-methyl-6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl)methyl]-4-piperidinyl]-1H-benzimidazol-2-one is a member of benzimidazoles.
Related reactions
2 records
Compound notes
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