Fosaprepitant benzyl ester

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C30H28F7N4O6P
Molecular Weight	704.5291
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

C[C@@H](O[C@H]1OCCN(CC2=NN(C(=O)N2)P(O)(=O)OCC3=CC=CC=C3)[C@H]1C4=CC=C(F)C=C4)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChIKey=QOXVNNXGBGMHCL-BLIZRMSTSA-N

InChI=1S/C30H28F7N4O6P/c1-18(21-13-22(29(32,33)34)15-23(14-21)30(35,36)37)47-27-26(20-7-9-24(31)10-8-20)40(11-12-45-27)16-25-38-28(42)41(39-25)48(43,44)46-17-19-5-3-2-4-6-19/h2-10,13-15,18,26-27H,11-12,16-17H2,1H3,(H,43,44)(H,38,39,42)/t18-,26+,27-/m1/s1

HIDE SMILES / InChI

Molecular Formula	C30H28F7N4O6P
Molecular Weight	704.5291
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	3 / 3
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Mon Mar 31 23:20:05 GMT 2025` Edited by `admin` on `Mon Mar 31 23:20:05 GMT 2025`
Record UNII	MJQ95Y6PTV
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

Monobenzyl fosaprepitant

Preferred Name

English

Fosaprepitant benzyl ester

Common Name

English

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]-, mono(phenylmethyl) ester

Systematic Name

English

(Benzyloxy)(3-{[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl}-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphinic acid

Systematic Name

English

Code System Code Type Description

PUBCHEM

135399829

Created by admin on Mon Mar 31 23:20:05 GMT 2025 , Edited by admin on Mon Mar 31 23:20:05 GMT 2025

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FDA UNII

MJQ95Y6PTV

Created by admin on Mon Mar 31 23:20:05 GMT 2025 , Edited by admin on Mon Mar 31 23:20:05 GMT 2025

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CAS

889852-02-2

Created by admin on Mon Mar 31 23:20:05 GMT 2025 , Edited by admin on Mon Mar 31 23:20:05 GMT 2025

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