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

C17H19F2N3O3 — CID 90068406

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ncccc12
InChIInChI=1S/C17H19F2N3O3/c18-15(19)7-22-6-14(13-2-1-3-20-16(13)22)17(23)25-12-4-10-8-24-9-11(5-12)21-10/h1-3,6,10-12,15,21H,4-5,7-9H2
InChIKeyMYNDCIDEXFHBQS-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.98
Rot. Bonds4

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

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (PubChem CID 90068406) has the molecular formula C17H19F2N3O3 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
PubChem CID90068406
Molecular FormulaC17H19F2N3O3
Molecular Weight351.35 g/mol
Exact Mass351.14
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ncccc12
InChIInChI=1S/C17H19F2N3O3/c18-15(19)7-22-6-14(13-2-1-3-20-16(13)22)17(23)25-12-4-10-8-24-9-11(5-12)21-10/h1-3,6,10-12,15,21H,4-5,7-9H2
InChIKeyMYNDCIDEXFHBQS-UHFFFAOYSA-N
XLogP1.98
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate (CID 90068406) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is O=C(OC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ncccc12.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
The InChIKey is MYNDCIDEXFHBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O3/c18-15(19)7-22-6-14(13-2-1-3-20-16(13)22)17(23)25-12-4-10-8-24-9-11(5-12)21-10/h1-3,6,10-12,15,21H,4-5,7-9H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate has a molecular weight of 351.35 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxylate is sourced from PubChem (CID 90068406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).