(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

C18H22FN3O3 — CID 126842457

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CCF)c3ncccc13)C2
InChIInChI=1S/C18H22FN3O3/c1-21-12-7-14(8-13(21)11-24-10-12)25-18(23)16-9-22(6-4-19)17-15(16)3-2-5-20-17/h2-3,5,9,12-14H,4,6-8,10-11H2,1H3
InChIKeyYYSFUWXCUOEGDB-UHFFFAOYSA-N
MW347.39 g/mol
LogP2.02
Rot. Bonds4

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 126842457) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID126842457
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CCF)c3ncccc13)C2
InChIInChI=1S/C18H22FN3O3/c1-21-12-7-14(8-13(21)11-24-10-12)25-18(23)16-9-22(6-4-19)17-15(16)3-2-5-20-17/h2-3,5,9,12-14H,4,6-8,10-11H2,1H3
InChIKeyYYSFUWXCUOEGDB-UHFFFAOYSA-N
XLogP2.02
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 126842457) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CCF)c3ncccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is YYSFUWXCUOEGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-21-12-7-14(8-13(21)11-24-10-12)25-18(23)16-9-22(6-4-19)17-15(16)3-2-5-20-17/h2-3,5,9,12-14H,4,6-8,10-11H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 347.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2-fluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 126842457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).