Ketanserin tartrate

C₂₆H₂₈FN₃O₉CAS 83846-83-7545.52 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid Ketone Phenol Tertiary amine

Properties

Molecular formula: C₂₆H₂₈FN₃O₉
Molar mass: 545.52 g/mol
Exact mass: 545.1810 Da
logP: 0.71Crippen estimate
Polar surface area: 190.5 Å²
H-bond donors / acceptors: 5 / 9
Rotatable bonds: 8
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

83846-83-7

SMILES

O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(c1ccc(F)cc1)C1CCN(CCn2c(O)nc3ccccc3c2=O)CC1

InChIKey

KMTLTEVOQLMYRS-LREBCSMRSA-N

InChI

InChI=1S/C22H22FN3O3.C4H6O6/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29;5-1(3(7)8)2(6)4(9)10/h1-8,16H,9-14H2,(H,24,29);1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

Weigh it out

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

Names and synonyms

8 names

2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-, (2R,3R)-2,3-dihydroxybutanedioate (1:1)
2,4(1H,3H)-Quinazolinedione, 3-[2-[4-(4-fluorobenzoyl)-1-piperidinyl]ethyl]-, [R-(R*,R*)]-2,3-dihydroxybutanedioate (1:1)
R 49945
KJK 945
Serepress
Sufrexal
Perketan
Ket

Work with Ketanserin tartrate

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

Ketanserin74050-98-986 % similar Benperidol2062-84-241 % similar Cyclopropyl(4-fluorophenyl)methanone772-31-635 % similar Pimozide2062-78-435 % similar Droperidol548-73-233 % similar 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate99497-03-733 % similar Flibanserin167933-07-532 % similar 4-(4-Fluorobenzoyl)piperidine hydrochloride25519-78-232 % similar

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

Elsewhere

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