chempirical

Suvorexant

C23H23ClN6O2CAS 1030377-33-3450.93 g/mol

Open in Covalent MOL file
NNNONNNClO
AmideAryl halideTertiary amine

Properties

Molecular formula
C23H23ClN6O2
Molar mass
450.93 g/mol
Exact mass
450.1571 Da
Melting point
153.1 °C
logP
4.11Crippen estimate
Polar surface area
80.3 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
3
Stereocentres
Rin SMILES atom order

Identifiers

CAS number
1030377-33-3
SMILES
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CC[C@H]2C)c1
InChIKey
JYTNQNCOQXFQPK-MRXNPFEDSA-N
InChI
InChI=1S/C23H23ClN6O2/c1-15-3-5-20(30-25-8-9-26-30)18(13-15)22(31)29-12-11-28(10-7-16(29)2)23-27-19-14-17(24)4-6-21(19)32-23/h3-6,8-9,13-14,16H,7,10-12H2,1-2H3/t16-/m1/s1

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Names and synonyms

6 names
  • Methanone, [(7R)-4-(5-chloro-2-benzoxazolyl)hexahydro-7-methyl-1H-1,4-diazepin-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]-
  • [(7R)-4-(5-Chloro-2-benzoxazolyl)hexahydro-7-methyl-1H-1,4-diazepin-1-yl][5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl]methanone
  • 5-Chloro-2-[(5R)-5-methyl-4-[5-methyl-2-(2H-1,2,3-triazol-2-yl)benzoyl]-1,4-diazepan-1-yl]-1,3-benzoxazole
  • MK 4305
  • [(R)-4-(5-Chloro-benzooxazol-2-yl)-7-methyl-[1,4]diazepan-1-yl]-(5-methyl-2-[1,2,3]triazol-2-yl-phenyl)-methanone
  • Belsomra

Work with Suvorexant

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)-(7-Methyl-1,4-diazepan-1-yl)(5-methyl-2-(2H-1,2,3-triazol-2-yl)phenyl)methanone1030377-32-255 % similar (R)-5-Chloro-2-(5-methyl-1,4-diazepan-1-yl)benzo[D]oxazole1266975-27-245 % similar 5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)-benzooxazole hydrochloride1266664-66-744 % similar 5-Methyl-2-(2H-1,2,3-triazol-2-yl)benzoic acid956317-36-536 % similar 5-Chloro-2-methylbenzoxazole19219-99-931 % similar Macrolex yellow94945-27-431 % similar

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

Elsewhere

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