6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole

C22H28FN5O3S — CID 134204452

IUPAC6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole
SMILESNS(=O)(=O)NNC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H28FN5O3S/c23-16-3-1-2-15-18-10-25-11-28(18)17(20(15)16)6-19(29)22-7-12-4-13(8-22)21(14(5-12)9-22)26-27-32(24,30)31/h1-3,10-14,17,19,21,26-27,29H,4-9H2,(H2,24,30,31)
InChIKeyDVLLVWUUZJHSDE-UHFFFAOYSA-N
MW461.56 g/mol
LogP1.84
Rot. Bonds6

About 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole

6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole (PubChem CID 134204452) has the molecular formula C22H28FN5O3S and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole.

Molecular Properties

Compound Name6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole
PubChem CID134204452
Molecular FormulaC22H28FN5O3S
Molecular Weight461.56 g/mol
Exact Mass461.19
IUPAC Name6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole
SMILESNS(=O)(=O)NNC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2
InChIInChI=1S/C22H28FN5O3S/c23-16-3-1-2-15-18-10-25-11-28(18)17(20(15)16)6-19(29)22-7-12-4-13(8-22)21(14(5-12)9-22)26-27-32(24,30)31/h1-3,10-14,17,19,21,26-27,29H,4-9H2,(H2,24,30,31)
InChIKeyDVLLVWUUZJHSDE-UHFFFAOYSA-N
XLogP1.84
TPSA122.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole?
The IUPAC name of 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole (CID 134204452) is 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole.
What is the SMILES notation for 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole?
The canonical SMILES for 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole is NS(=O)(=O)NNC1C2CC3CC1CC(C(O)CC1c4c(F)cccc4-c4cncn41)(C3)C2.
What is the InChIKey of 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole?
The InChIKey is DVLLVWUUZJHSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O3S/c23-16-3-1-2-15-18-10-25-11-28(18)17(20(15)16)6-19(29)22-7-12-4-13(8-22)21(14(5-12)9-22)26-27-32(24,30)31/h1-3,10-14,17,19,21,26-27,29H,4-9H2,(H2,24,30,31).
What are the key properties of 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole?
6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole has a molecular weight of 461.56 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-[2-hydroxy-2-[4-(2-sulfamoylhydrazinyl)-1-adamantyl]ethyl]-5H-imidazo[5,1-a]isoindole is sourced from PubChem (CID 134204452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).