[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate

C18H22FN3O2 — CID 118436738

IUPAC[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(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/t12-,13+,14?
InChIKeyGYVJXZQAQOXPLH-PBWFPOADSA-N
MW331.39 g/mol
LogP2.79
Rot. Bonds4

About [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate

[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate (PubChem CID 118436738) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate.

Molecular Properties

Compound Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate
PubChem CID118436738
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate
SMILESCN1[C@@H]2CC[C@H]1CC(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/t12-,13+,14?
InChIKeyGYVJXZQAQOXPLH-PBWFPOADSA-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 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate?
The IUPAC name of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate (CID 118436738) is [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate.
What is the SMILES notation for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate?
The canonical SMILES for [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate is CN1[C@@H]2CC[C@H]1CC(OC(=O)c1nn(CCF)c3ccccc13)C2.
What is the InChIKey of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate?
The InChIKey is GYVJXZQAQOXPLH-PBWFPOADSA-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/t12-,13+,14?.
What are the key properties of [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate?
[(1R,5S)-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 [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1-(2-fluoroethyl)indazole-3-carboxylate is sourced from PubChem (CID 118436738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).