chempirical

Tolvaptan

C26H25ClN2O3CAS 150683-30-0448.95 g/mol

Open in Covalent MOL file
OHNONOHCl
AlcoholAmideAryl halide

Properties

Molecular formula
C26H25ClN2O3
Molar mass
448.95 g/mol
Exact mass
448.1554 Da
Melting point
220–221 °C
logP
5.68Crippen estimate
Polar surface area
69.6 Ų
H-bond donors / acceptors
2 / 3
Rotatable bonds
3

Identifiers

CAS number
150683-30-0
SMILES
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1
InChIKey
GYHCTFXIZSNGJT-UHFFFAOYSA-N
InChI
InChI=1S/C26H25ClN2O3/c1-16-6-3-4-7-20(16)25(31)28-19-10-11-21(17(2)14-19)26(32)29-13-5-8-24(30)22-15-18(27)9-12-23(22)29/h3-4,6-7,9-12,14-15,24,30H,5,8,13H2,1-2H3,(H,28,31)

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Names and synonyms

8 names
  • Benzamide, N-[4-[(7-chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methyl-
  • 1H-1-Benzazepine, benzamide deriv.
  • N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-hydroxy-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide
  • OPC 41061
  • Samsca
  • 1-[4-(2-Methylbenzoylamino)-2-methylbenzoyl]-7-chloro-1,2,3,4-tetrahydrobenzo[b]azepin-5-ol
  • Jynarque
  • Jinarc

Work with Tolvaptan

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

Mozavaptan137975-06-555 % similar 4-(2-Methylbenzoylamino)-2-methylbenzoic acid317374-08-646 % similar N-(4-Chlorophenyl)-3-hydroxy-2-naphthalenecarboxamide92-78-435 % similar 4-Chloro-2-methylbenzoic acid7499-07-231 % similar Pigment red 86410-30-631 % similar Conivaptan hydrochloride168626-94-631 % similar

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

Elsewhere

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