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

C18H19FN4O3 — CID 90068408

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC#N)c3c(F)nccc13)C2
InChIInChI=1S/C18H19FN4O3/c1-22-11-6-13(7-12(22)10-25-9-11)26-18(24)15-8-23(5-3-20)16-14(15)2-4-21-17(16)19/h2,4,8,11-13H,5-7,9-10H2,1H3
InChIKeyXCAQXVJAJXHJEO-UHFFFAOYSA-N
MW358.37 g/mol
LogP1.72
Rot. Bonds3

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

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate (PubChem CID 90068408) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate
PubChem CID90068408
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC#N)c3c(F)nccc13)C2
InChIInChI=1S/C18H19FN4O3/c1-22-11-6-13(7-12(22)10-25-9-11)26-18(24)15-8-23(5-3-20)16-14(15)2-4-21-17(16)19/h2,4,8,11-13H,5-7,9-10H2,1H3
InChIKeyXCAQXVJAJXHJEO-UHFFFAOYSA-N
XLogP1.72
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate (CID 90068408) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CC#N)c3c(F)nccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate?
The InChIKey is XCAQXVJAJXHJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-22-11-6-13(7-12(22)10-25-9-11)26-18(24)15-8-23(5-3-20)16-14(15)2-4-21-17(16)19/h2,4,8,11-13H,5-7,9-10H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate has a molecular weight of 358.37 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 7 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-(cyanomethyl)-7-fluoropyrrolo[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 90068408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).