5-Dehydro tolvaptan

C₂₆H₂₃ClN₂O₃CAS 137973-76-3446.93 g/mol

Open in Covalent MOL file

Amide Aryl halide Ketone

Properties

Molecular formula: C₂₆H₂₃ClN₂O₃
Molar mass: 446.93 g/mol
Exact mass: 446.1397 Da
logP: 5.83Crippen estimate
Polar surface area: 66.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 3

Identifiers

CAS number

137973-76-3

SMILES

CC1=CC=CC=C1C(=O)NC2=CC(=C(C=C2)C(=O)N3CCCC(=O)C4=C3C=CC(=C4)Cl)C

InChIKey

VENGMROMZOKURN-UHFFFAOYSA-N

InChI

InChI=1S/C26H23ClN2O3/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/h3-4,6-7,9-12,14-15H,5,8,13H2,1-2H3,(H,28,31)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

N-[4-[(7-Chloro-2,3,4,5-tetrahydro-5-oxo-1H-1-benzazepin-1-yl)carbonyl]-3-methylphenyl]-2-methylbenzamide

Work with 5-Dehydro 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

Tolvaptan150683-30-070 % similar 1-(4-Amino-2-methylbenzoyl)-7-chloro-1,2,3,4-tetrahydro-5H-1-benzazepin-5-one137977-97-065 % similar 7-Chloro-1,2,3,4-tetrahydro-1-(2-methyl-4-nitrobenzoyl)-5H-1-benzazepin-5-one137982-91-360 % similar Mozavaptan137975-06-547 % similar 4-(2-Methylbenzoylamino)-2-methylbenzoic acid317374-08-646 % similar 6-Chloro-1-tetralone26673-31-436 % similar 7-Chloro-3,4-dihydro-1(2H)-naphthalenone26673-32-536 % similar N-(4-Chlorophenyl)-3-hydroxy-2-naphthalenecarboxamide92-78-434 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook