tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate

C20H15BrFN3O4 — CID 164842687

IUPACtert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N2C(=O)c3ccccc3C2=O)c2ccc(Br)c(F)c21
InChIInChI=1S/C20H15BrFN3O4/c1-20(2,3)29-19(28)25-15-12(8-9-13(21)14(15)22)16(23-25)24-17(26)10-6-4-5-7-11(10)18(24)27/h4-9H,1-3H3
InChIKeyNBBWYSZGCBESFN-UHFFFAOYSA-N
MW460.26 g/mol
LogP4.52
Rot. Bonds1

About tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate

tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate (PubChem CID 164842687) has the molecular formula C20H15BrFN3O4 and a molecular weight of 460.26 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
PubChem CID164842687
Molecular FormulaC20H15BrFN3O4
Molecular Weight460.26 g/mol
Exact Mass459.02
IUPAC Nametert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1nc(N2C(=O)c3ccccc3C2=O)c2ccc(Br)c(F)c21
InChIInChI=1S/C20H15BrFN3O4/c1-20(2,3)29-19(28)25-15-12(8-9-13(21)14(15)22)16(23-25)24-17(26)10-6-4-5-7-11(10)18(24)27/h4-9H,1-3H3
InChIKeyNBBWYSZGCBESFN-UHFFFAOYSA-N
XLogP4.52
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.26
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate (CID 164842687) is tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate is CC(C)(C)OC(=O)n1nc(N2C(=O)c3ccccc3C2=O)c2ccc(Br)c(F)c21.
What is the InChIKey of tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
The InChIKey is NBBWYSZGCBESFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrFN3O4/c1-20(2,3)29-19(28)25-15-12(8-9-13(21)14(15)22)16(23-25)24-17(26)10-6-4-5-7-11(10)18(24)27/h4-9H,1-3H3.
What are the key properties of tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate?
tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate has a molecular weight of 460.26 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-(1,3-dioxoisoindol-2-yl)-7-fluoroindazole-1-carboxylate is sourced from PubChem (CID 164842687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).