tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate

C21H21FN4O3 — CID 118937913

IUPACtert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIInChI=1S/C21H21FN4O3/c1-21(2,3)29-20(28)25-12-11-24(19(25)27)16-9-6-10-17-14(16)13-23-26(17)18-8-5-4-7-15(18)22/h4-10,13H,11-12H2,1-3H3
InChIKeyWGXUOYQUTHHSEZ-UHFFFAOYSA-N
MW396.42 g/mol
LogP4.34
Rot. Bonds2

About tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate

tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate (PubChem CID 118937913) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate
PubChem CID118937913
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Nametert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O
InChIInChI=1S/C21H21FN4O3/c1-21(2,3)29-20(28)25-12-11-24(19(25)27)16-9-6-10-17-14(16)13-23-26(17)18-8-5-4-7-15(18)22/h4-10,13H,11-12H2,1-3H3
InChIKeyWGXUOYQUTHHSEZ-UHFFFAOYSA-N
XLogP4.34
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate (CID 118937913) is tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cccc3c2cnn3-c2ccccc2F)C1=O.
What is the InChIKey of tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate?
The InChIKey is WGXUOYQUTHHSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-21(2,3)29-20(28)25-12-11-24(19(25)27)16-9-6-10-17-14(16)13-23-26(17)18-8-5-4-7-15(18)22/h4-10,13H,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate?
tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(2-fluorophenyl)indazol-4-yl]-2-oxoimidazolidine-1-carboxylate is sourced from PubChem (CID 118937913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).