5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)-benzooxazole hydrochloride

C₁₃H₁₇Cl₂N₃OCAS 1266664-66-7302.20 g/mol

Open in Covalent MOL file

Aryl halide Secondary amine Tertiary amine

Properties

Molecular formula: C₁₃H₁₇Cl₂N₃O
Molar mass: 302.20 g/mol
Exact mass: 301.0749 Da
logP: 3.09Crippen estimate
Polar surface area: 41.3 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1
Stereocentres: Rin SMILES atom order

Identifiers

CAS number

1266664-66-7

SMILES

C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1.Cl

InChIKey

ZCQKTYRISREUFV-SBSPUUFOSA-N

InChI

InChI=1S/C13H16ClN3O.ClH/c1-9-4-6-17(7-5-15-9)13-16-11-8-10(14)2-3-12(11)18-13;/h2-3,8-9,15H,4-7H2,1H3;1H/t9-;/m1./s1

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Names and synonyms

1 names

Benzoxazole, 5-chloro-2-[(5R)-hexahydro-5-methyl-1H-1,4-diazepin-1-yl]-, hydrochloride (1:1)

Work with 5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)-benzooxazole hydrochloride

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

(R)-5-Chloro-2-(5-methyl-1,4-diazepan-1-yl)benzo[D]oxazole1266975-27-294 % similar Suvorexant1030377-33-344 % similar 5-Chloro-2-methylbenzoxazole19219-99-940 % similar 5-Chloro-2-mercaptobenzoxazole22876-19-340 % similar Chlorzoxazone95-25-037 % similar 1-(3-Chlorophenyl)piperazine hydrochloride13078-15-434 % similar 1-(3-Chlorophenyl)piperazine dihydrochloride51639-49-734 % similar Piperazine, 1-(3-chlorophenyl)-, hydrochloride (1:?)65369-76-834 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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