1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate

C20H19FN4O4 — CID 67082250

IUPAC1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)Oc2n[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C20H19FN4O4/c21-15-6-7-16-17(12-15)22-23-18(16)29-20(27)25-10-8-24(9-11-25)19(26)28-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyPXLQWPJAXYSKLR-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.16
Rot. Bonds3

About 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate (PubChem CID 67082250) has the molecular formula C20H19FN4O4 and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate
PubChem CID67082250
Molecular FormulaC20H19FN4O4
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate
SMILESO=C(OCc1ccccc1)N1CCN(C(=O)Oc2n[nH]c3cc(F)ccc23)CC1
InChIInChI=1S/C20H19FN4O4/c21-15-6-7-16-17(12-15)22-23-18(16)29-20(27)25-10-8-24(9-11-25)19(26)28-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23)
InChIKeyPXLQWPJAXYSKLR-UHFFFAOYSA-N
XLogP3.16
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl 4-[(4-fluorophenyl)carbamoyl]piperazine-1-carboxylate
CID 20787792
(6-amino-1H-indazol-3-yl) 4-methylpiperidine-1-carboxylate
CID 11507344
1-O-benzyl 4-O-pyridin-3-yl piperazine-1,4-dicarboxylate
CID 58417900
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-(3-oxopropyl)piperazine-1-carboxylate
CID 87851629
benzyl 1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 11154253
benzyl 4-[(4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 170459932
benzyl 4-(2,3-dihydroxypropyl)piperazine-1-carboxylate
CID 166610780
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 4-(2-fluorophenoxy)piperidine-1-carboxylate
CID 143774976

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate (CID 67082250) is 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate is O=C(OCc1ccccc1)N1CCN(C(=O)Oc2n[nH]c3cc(F)ccc23)CC1.
What is the InChIKey of 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate?
The InChIKey is PXLQWPJAXYSKLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O4/c21-15-6-7-16-17(12-15)22-23-18(16)29-20(27)25-10-8-24(9-11-25)19(26)28-13-14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,22,23).
What are the key properties of 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate has a molecular weight of 398.39 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-(6-fluoro-1H-indazol-3-yl) piperazine-1,4-dicarboxylate is sourced from PubChem (CID 67082250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).