ENBEZOTINIB MONOHYDRATE

Details

Stereochemistry	ABSOLUTE
Molecular Formula	C21H21FN6O3.H2O
Molecular Weight	442.4435
Optical Activity	UNSPECIFIED
Defined Stereocenters	3 / 3
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure Search

SMILES

O.[H][C@]12CCC[C@@]1([H])N3CC4=CC(F)=CN=C4O[C@@H](C)CNC(=O)C5=C6N=C3C(O2)=CN6N=C5

InChI

InChIKey=SIVNSDOALWDZFY-XOYFWFMASA-N

InChI=1S/C21H21FN6O3.H2O/c1-11-6-23-20(29)14-8-25-28-10-17-19(26-18(14)28)27(15-3-2-4-16(15)31-17)9-12-5-13(22)7-24-21(12)30-11;/h5,7-8,10-11,15-16H,2-4,6,9H2,1H3,(H,23,29);1H2/t11-,15+,16-;/m0./s1

HIDE SMILES / InChI

Molecular Formula	H2O
Molecular Weight	18.0153
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C21H21FN6O3
Molecular Weight	424.4282
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 `Sat Dec 16 15:15:28 GMT 2023` Edited by `admin` on `Sat Dec 16 15:15:28 GMT 2023`
Record UNII	ZS998NBU3C
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

ENBEZOTINIB MONOHYDRATE

Common Name

English

(3AR,11S,20AS)-7-FLUORO-11-METHYL-2,3,3A,12,13,20A-HEXAHYDRO-1H,5H-17,19-(METHENO)CYCLOPENTA(5,6)(1,4)OXAZINO(3,4-I)PYRAZOLO(4,3-F)PYRIDO(3,2-L)(1,4,8,10)OXATRIAZACYCLOTRIDECIN-14(11H)-ONE MONOHYDRATE

Systematic Name

English

Code System Code Type Description

PUBCHEM

155414952

Created by admin on Sat Dec 16 15:15:28 GMT 2023 , Edited by admin on Sat Dec 16 15:15:28 GMT 2023

PRIMARY

FDA UNII

ZS998NBU3C

Created by admin on Sat Dec 16 15:15:28 GMT 2023 , Edited by admin on Sat Dec 16 15:15:28 GMT 2023

PRIMARY

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