Tolvaptan

C₂₆H₂₅ClN₂O₃CAS 150683-30-0448.95 g/mol

Open in Covalent MOL file

Alcohol Amide Aryl 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 Å²
H-bond donors / acceptors: 2 / 3
Rotatable bonds: 3

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child100% of notifiers
H362 May cause harm to breast-fed children100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P263, P264, P270, P280, P318, P405, P501

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

5-Dehydro tolvaptan137973-76-370 % similar Mozavaptan137975-06-555 % similar 4-(2-Methylbenzoylamino)-2-methylbenzoic acid317374-08-646 % similar 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one137977-97-043 % similar 7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one137982-91-340 % similar 4'-Chloro-3-hydroxy-2-naphthanilide92-78-435 % similar 4-Chloro-2-methylbenzoic acid7499-07-231 % similar Pigment red 86410-30-631 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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