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Details

Stereochemistry ACHIRAL
Molecular Formula C42H36ClN3O5
Molecular Weight 698.205
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Dehydroxy-(2-methyl-4-(2-methylbenzamido)benzoate) Tolvaptan

SMILES

CC1=C(C=CC=C1)C(=O)NC2=CC(C)=C(C=C2)C(=O)OC3=CCCN(C(=O)C4=C(C)C=C(NC(=O)C5=C(C)C=CC=C5)C=C4)C6=C3C=C(Cl)C=C6

InChI

InChIKey=IYRJYSVCAMDVEL-UHFFFAOYSA-N
InChI=1S/C42H36ClN3O5/c1-25-10-5-7-12-32(25)39(47)44-30-16-18-34(27(3)22-30)41(49)46-21-9-14-38(36-24-29(43)15-20-37(36)46)51-42(50)35-19-17-31(23-28(35)4)45-40(48)33-13-8-6-11-26(33)2/h5-8,10-20,22-24H,9,21H2,1-4H3,(H,44,47)(H,45,48)

HIDE SMILES / InChI

Approval Year

Name Type Language
Dehydroxy-(2-methyl-4-(2-methylbenzamido)benzoate) Tolvaptan
Common Name English
7-Chloro-2,3-dihydro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-1H-1-benzazepin-5-yl 2-methyl-4-[(2-methylbenzoyl)amino]benzoate
Preferred Name English
Benzoic acid, 2-methyl-4-[(2-methylbenzoyl)amino]-, 7-chloro-2,3-dihydro-1-[2-methyl-4-[(2-methylbenzoyl)amino]benzoyl]-1H-1-benzazepin-5-yl ester
Systematic Name English
Code System Code Type Description
PUBCHEM
58003431
Created by admin on Wed Apr 02 19:16:53 GMT 2025 , Edited by admin on Wed Apr 02 19:16:53 GMT 2025
PRIMARY
CAS
1580889-36-6
Created by admin on Wed Apr 02 19:16:53 GMT 2025 , Edited by admin on Wed Apr 02 19:16:53 GMT 2025
PRIMARY
FDA UNII
NQ8X7UC8EH
Created by admin on Wed Apr 02 19:16:53 GMT 2025 , Edited by admin on Wed Apr 02 19:16:53 GMT 2025
PRIMARY