U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS
This repository is under review for potential modification in compliance with Administration directives.

Details

Stereochemistry ABSOLUTE
Molecular Formula C23H24N4O4.H2O
Molecular Weight 438.4763
Optical Activity UNSPECIFIED
Defined Stereocenters 2 / 2
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BRENSOCATIB MONOHYDRATE

SMILES

O.CN1C(=O)OC2=CC=C(C=C12)C3=CC=C(C[C@H](NC(=O)[C@@H]4CNCCCO4)C#N)C=C3

InChI

InChIKey=WNGYWHYSDRQBQU-ZXRBMNSTSA-N
InChI=1S/C23H24N4O4.H2O/c1-27-19-12-17(7-8-20(19)31-23(27)29)16-5-3-15(4-6-16)11-18(13-24)26-22(28)21-14-25-9-2-10-30-21;/h3-8,12,18,21,25H,2,9-11,14H2,1H3,(H,26,28);1H2/t18-,21-;/m0./s1

HIDE SMILES / InChI

Molecular Formula C23H24N4O4
Molecular Weight 420.4611
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

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

Approval Year

Substance Class Chemical
Created
by admin
on Tue Apr 01 21:43:24 GMT 2025
Edited
by admin
on Tue Apr 01 21:43:24 GMT 2025
Record UNII
PFW1O9NG45
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BRENSOCATIB MONOHYDRATE
Common Name English
1,4-Oxazepine-2-carboxamide, N-[(1S)-1-cyano-2-[4-(2,3-dihydro-3-methyl-2-oxo-5-benzoxazolyl)phenyl]ethyl]hexahydro-, hydrate (1:1), (2S)-
Preferred Name English
Code System Code Type Description
PUBCHEM
169490717
Created by admin on Tue Apr 01 21:43:24 GMT 2025 , Edited by admin on Tue Apr 01 21:43:24 GMT 2025
PRIMARY
CAS
2923839-30-7
Created by admin on Tue Apr 01 21:43:24 GMT 2025 , Edited by admin on Tue Apr 01 21:43:24 GMT 2025
PRIMARY
FDA UNII
PFW1O9NG45
Created by admin on Tue Apr 01 21:43:24 GMT 2025 , Edited by admin on Tue Apr 01 21:43:24 GMT 2025
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE
Related Record Type Details
ACTIVE MOIETY