(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate

C18H22FN3O2 — CID 118436739

IUPAC(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1nn(CCF)c3ccccc13)C2
InChIInChI=1S/C18H22FN3O2/c1-21-12-6-7-13(21)11-14(10-12)24-18(23)17-15-4-2-3-5-16(15)22(20-17)9-8-19/h2-5,12-14H,6-11H2,1H3
InChIKeyGYVJXZQAQOXPLH-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.79
Rot. Bonds4

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate (PubChem CID 118436739) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate.

Molecular Properties

Compound Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate
PubChem CID118436739
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate
SMILESCN1C2CCC1CC(OC(=O)c1nn(CCF)c3ccccc13)C2
InChIInChI=1S/C18H22FN3O2/c1-21-12-6-7-13(21)11-14(10-12)24-18(23)17-15-4-2-3-5-16(15)22(20-17)9-8-19/h2-5,12-14H,6-11H2,1H3
InChIKeyGYVJXZQAQOXPLH-UHFFFAOYSA-N
XLogP2.79
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate?
The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate (CID 118436739) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate.
What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate?
The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate is CN1C2CCC1CC(OC(=O)c1nn(CCF)c3ccccc13)C2.
What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate?
The InChIKey is GYVJXZQAQOXPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-21-12-6-7-13(21)11-14(10-12)24-18(23)17-15-4-2-3-5-16(15)22(20-17)9-8-19/h2-5,12-14H,6-11H2,1H3.
What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate?
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate has a molecular weight of 331.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 1-(2-fluoroethyl)indazole-3-carboxylate is sourced from PubChem (CID 118436739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).