Fosaprepitant dimeglumine

C30H39F7N5O11PCAS 265121-04-8809.63 g/mol

Open in Covalent MOL file
NHOHOHOHOHOHOONNONPOHOOHHNFFFFFFF
AcetalAlcoholAlkyl halideAryl halideEtherSecondary amineTertiary amine

Properties

Molecular formula
C30H39F7N5O11P
Molar mass
809.63 g/mol
Exact mass
809.2272 Da
logP
1.01Crippen estimate
Polar surface area
243.1 Ų
H-bond donors / acceptors
9 / 12
Rotatable bonds
13
Stereocentres
S, R, R, R, R, R, Sin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
265121-04-8
SMILES
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.C[C@@H](O[C@H]1OCCN(Cc2nc(=O)n(P(=O)(O)O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey
UGJUJYSRBQWCEK-GGXTVIBHSA-N
InChI
InChI=1S/C23H22F7N4O6P.C7H17NO5/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38);4-13H,2-3H2,1H3/t12-,19+,20-;4-,5+,6+,7+/m10/s1

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

Names and synonyms

5 names
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate (2:1)
  • D-Glucitol, 1-deoxy-1-(methylamino)-, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]phosphonate (2:1) (salt)
  • Phosphonic acid, [3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-2,5-dihydro-5-oxo-1H-1,2,4-triazol-1-yl]-, compd. with 1-deoxy-1-(methylamino)-D-glucitol (1:2)
  • MK 0517
  • Fosaprepitant di(N-methylglucamine)

Work with Fosaprepitant dimeglumine

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Fosaprepitant172673-20-0Free acid Meglumine6284-40-8Free base Meglumine diatrizoate131-49-7Salt Gadoterate meglumine92943-93-6Salt Flunixin meglumine42461-84-7Salt Magnevist86050-77-3Salt Delafloxacin meglumine352458-37-8Salt

Similar compounds

(R,R,R)-Aprepitant1148113-53-453 % similar (1S,2R,3R)-Aprepitant1242175-34-353 % similar Aprepitant170729-80-353 % similar 2-(R)-[1-(R)-(3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(S)-fluorophenylmorpholine171338-27-539 % similar (2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl)ethoxy]-3-(4-fluorophenyl)morpholine hydrochloride171482-05-638 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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