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Details

Stereochemistry ABSOLUTE
Molecular Formula C30H25F4N7O2
Molecular Weight 591.5588
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of N-nitroso-berotralstat

SMILES

NCC1=CC(=CC=C1)N2N=C(C=C2C(=O)NC3=CC(=CC=C3F)[C@H](N(CC4CC4)N=O)C5=CC=CC(=C5)C#N)C(F)(F)F

InChI

InChIKey=HSMXLJYWWDRSBG-MUUNZHRXSA-N
InChI=1S/C30H25F4N7O2/c31-24-10-9-22(28(40(39-43)17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)37-29(42)26-14-27(30(32,33)34)38-41(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28H,7-8,16-17,36H2,(H,37,42)/t28-/m1/s1

HIDE SMILES / InChI

Molecular Formula C30H25F4N7O2
Molecular Weight 591.5588
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
SMH6Y55ZKS
Record Status Validated (UNII)
Record Version