tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C17H19BrFN3O2 — CID 170340767

IUPACtert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2n1cc2cc(Br)cc(F)c2n1
InChIInChI=1S/C17H19BrFN3O2/c1-17(2,3)24-16(23)21-7-11-12(8-21)15(11)22-6-9-4-10(18)5-13(19)14(9)20-22/h4-6,11-12,15H,7-8H2,1-3H3
InChIKeyJOIOCTRBDSECDM-UHFFFAOYSA-N
MW396.26 g/mol
LogP3.98
Rot. Bonds1

About tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 170340767) has the molecular formula C17H19BrFN3O2 and a molecular weight of 396.26 g/mol. Its IUPAC name is tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID170340767
Molecular FormulaC17H19BrFN3O2
Molecular Weight396.26 g/mol
Exact Mass395.06
IUPAC Nametert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C(C1)C2n1cc2cc(Br)cc(F)c2n1
InChIInChI=1S/C17H19BrFN3O2/c1-17(2,3)24-16(23)21-7-11-12(8-21)15(11)22-6-9-4-10(18)5-13(19)14(9)20-22/h4-6,11-12,15H,7-8H2,1-3H3
InChIKeyJOIOCTRBDSECDM-UHFFFAOYSA-N
XLogP3.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

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tert-butyl 4-(6-bromo-4-fluoro-1,3-benzothiazol-2-yl)-4-methylpiperidine-1-carboxylate
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tert-butyl 3-(5-bromoindazol-2-yl)piperidine-1-carboxylate
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tert-butyl 3-(4-bromo-2,6-dimethylanilino)azetidine-1-carboxylate
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tert-butyl 4-[7-fluoro-5-(2-methyl-1,3-benzothiazol-6-yl)indazol-2-yl]piperidine-1-carboxylate
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tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 170340767) is tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C(C1)C2n1cc2cc(Br)cc(F)c2n1.
What is the InChIKey of tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JOIOCTRBDSECDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFN3O2/c1-17(2,3)24-16(23)21-7-11-12(8-21)15(11)22-6-9-4-10(18)5-13(19)14(9)20-22/h4-6,11-12,15H,7-8H2,1-3H3.
What are the key properties of tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 396.26 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-bromo-7-fluoroindazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 170340767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).