O-DEMETHYL ELAGOLIX

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C31H28F5N3O5
Molecular Weight	617.5631
Optical Activity	UNSPECIFIED
Defined Stereocenters	1 / 1
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

CC1=C(C(=O)N(C[C@H](NCCCC(O)=O)C2=CC=CC=C2)C(=O)N1CC3=C(C=CC=C3F)C(F)(F)F)C4=CC=CC(O)=C4F

InChI

InChIKey=DZVOEOFOGMCCEU-DEOSSOPVSA-N

InChI=1S/C31H28F5N3O5/c1-18-27(20-10-5-13-25(40)28(20)33)29(43)39(17-24(19-8-3-2-4-9-19)37-15-7-14-26(41)42)30(44)38(18)16-21-22(31(34,35)36)11-6-12-23(21)32/h2-6,8-13,24,37,40H,7,14-17H2,1H3,(H,41,42)/t24-/m0/s1

HIDE SMILES / InChI

Molecular Formula	C31H28F5N3O5
Molecular Weight	617.5631
Charge	0
Count

Stereochemistry	ABSOLUTE
Additional Stereochemistry	No
Defined Stereocenters	1 / 1
E/Z Centers	0
Optical Activity	UNSPECIFIED

Approval Year

Substance Class	Chemical Created by `admin` on `Sat Dec 16 14:56:58 GMT 2023` Edited by `admin` on `Sat Dec 16 14:56:58 GMT 2023`
Record UNII	B3LWK12L14
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

O-DEMETHYL ELAGOLIX

Common Name

English

(R-(+)-4-(2-(5-(2-FLUORO-3-HYDROXY-PHENYL)-3-(2-FLUORO-6-TRIFLUOROMETHYL-BENZYL)-4-METHYL-2,6-DIOXO-3,6-DIHYDRO-2H-PYRIMIDIN-1-YL)-1-PHENYL-ETHYLAMINO)-BUTYRATE)

Systematic Name

English

ELAGOLIX METABOLITE A-1323217(O-DEMETHYL METABOLITE)

Common Name

English

ELAGOLIX METABOLITE M3 (O-DEMETHYL METABOLITE)

Common Name

English

ELAGOLIX METABOLITE NBI-61962 (O-DEMETHYL METABOLITE)

Common Name

English

BUTANOIC ACID, 4-(((1R)-2-(5-(2-FLUORO-3-HYDROXYPHENYL)-3-((2-FLUORO-6-(TRIFLUOROMETHYL)PHENYL)METHYL)-3,6-DIHYDRO-4-METHYL-2,6-DIOXO-1(2H)-PYRIMIDINYL)-1-PHENYLETHYL)AMINO)-

Systematic Name

English

Code System Code Type Description

PUBCHEM

137528260

Created by admin on Sat Dec 16 14:56:58 GMT 2023 , Edited by admin on Sat Dec 16 14:56:58 GMT 2023

PRIMARY

CAS

832720-51-1

Created by admin on Sat Dec 16 14:56:58 GMT 2023 , Edited by admin on Sat Dec 16 14:56:58 GMT 2023

PRIMARY

FDA UNII

B3LWK12L14

Created by admin on Sat Dec 16 14:56:58 GMT 2023 , Edited by admin on Sat Dec 16 14:56:58 GMT 2023

PRIMARY

Related Record Type Details


					5B2546MB5Z

ELAGOLIX

PARENT -> METABOLITE