Chemical identity

Fosaprepitant Benzyl Ester

CAS 889852-02-2 · C30H28F7N4O6P

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-15825
PubChem CID135399829
NameFosaprepitant Benzyl Ester
CAS RN889852-02-2
Molecular formulaC30H28F7N4O6P
Molecular weight704.54 g/mol
IUPAC namebenzyl hydrogen (3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-2,5-dihydro-1H-1,2,4-triazol-1-yl)phosphonate
InChIKeyQOXVNNXGBGMHCL-BLIZRMSTSA-N

02Structure identifiers

2D structurePubChem CID 135399829
2D structure: Fosaprepitant Benzyl Ester, CAS 889852-02-2
Structure of Fosaprepitant Benzyl Ester (CAS 889852-02-2). LazyChem record. Source identity: PubChem CID 135399829. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC30H28F7N4O6P
InChIKeyQOXVNNXGBGMHCL-BLIZRMSTSA-N
Ring count5
Defined stereocentres3
Unassigned stereocentres1
SMILESC[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)(O)OCC4=CC=CC=C4)C5=CC=C(C=C5)F
InChIInChI=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

03Stereochemistry

The published structure contains 3 defined and 1 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres32D structure
Unassigned stereocentres12D structure
Assignment statusPartially assignedExact published identity
Tetrahedral upper bound≤ 16Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 889852-02-2 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 889852-02-2 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Fosaprepitant

View API and impurity family

Other names

  • Poly(phthalidylidene-p-phenyleneoxyterephthaloyloxy-p-phenylene)
  • 1,4-Benzenedicarboxylic acid-4,4'-phthalidylidenediphenol copolymer,SRU
  • Phenolphthalein-terephthalicacid copolymer, SRU
  • Phenolphthalein-terephthalic acid dichloride copolymer,SRU
  • Phenolphthalein-terephthaloyl chloride copolymer, SRU
  • Phenolphthalein-terephthaloyl dichloride copolymer, SRU
  • Phthalidylidenediphenol-terephthalic acid copolymer, sru
  • Terephthaloylchloride-phenolphthalein copolymer, sru
  • Monobenzyl Fosaprepitant
  • [3-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]-phenylmethoxyphosphinic acid

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources