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

C16H18FN3O3 — CID 118436216

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1c[nH]c3c(F)nccc13)C2
InChIInChI=1S/C16H18FN3O3/c1-20-9-4-11(5-10(20)8-22-7-9)23-16(21)13-6-19-14-12(13)2-3-18-15(14)17/h2-3,6,9-11,19H,4-5,7-8H2,1H3
InChIKeyHLGQZYJUUBWWEB-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.72
Rot. Bonds2

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

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 118436216) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID118436216
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1c[nH]c3c(F)nccc13)C2
InChIInChI=1S/C16H18FN3O3/c1-20-9-4-11(5-10(20)8-22-7-9)23-16(21)13-6-19-14-12(13)2-3-18-15(14)17/h2-3,6,9-11,19H,4-5,7-8H2,1H3
InChIKeyHLGQZYJUUBWWEB-UHFFFAOYSA-N
XLogP1.72
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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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) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate (CID 118436216) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is CN1C2COCC1CC(OC(=O)c1c[nH]c3c(F)nccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is HLGQZYJUUBWWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-20-9-4-11(5-10(20)8-22-7-9)23-16(21)13-6-19-14-12(13)2-3-18-15(14)17/h2-3,6,9-11,19H,4-5,7-8H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 319.34 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 7-fluoro-1H-pyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 118436216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).