(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate

C21H21FN4O3 — CID 118436545

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3cnc(F)cn3)c3ccccc13)C2
InChIInChI=1S/C21H21FN4O3/c1-25-13-6-15(7-14(25)12-28-11-13)29-21(27)17-10-26(18-5-3-2-4-16(17)18)20-9-23-19(22)8-24-20/h2-5,8-10,13-15H,6-7,11-12H2,1H3
InChIKeyARQJFVHNQILTSL-UHFFFAOYSA-N
MW396.42 g/mol
LogP2.58
Rot. Bonds3

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate (PubChem CID 118436545) has the molecular formula C21H21FN4O3 and a molecular weight of 396.42 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate
PubChem CID118436545
Molecular FormulaC21H21FN4O3
Molecular Weight396.42 g/mol
Exact Mass396.16
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(-c3cnc(F)cn3)c3ccccc13)C2
InChIInChI=1S/C21H21FN4O3/c1-25-13-6-15(7-14(25)12-28-11-13)29-21(27)17-10-26(18-5-3-2-4-16(17)18)20-9-23-19(22)8-24-20/h2-5,8-10,13-15H,6-7,11-12H2,1H3
InChIKeyARQJFVHNQILTSL-UHFFFAOYSA-N
XLogP2.58
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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-(5-fluoropyrazin-2-yl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate (CID 118436545) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(-c3cnc(F)cn3)c3ccccc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate?
The InChIKey is ARQJFVHNQILTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3/c1-25-13-6-15(7-14(25)12-28-11-13)29-21(27)17-10-26(18-5-3-2-4-16(17)18)20-9-23-19(22)8-24-20/h2-5,8-10,13-15H,6-7,11-12H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(5-fluoropyrazin-2-yl)indole-3-carboxylate has a molecular weight of 396.42 g/mol, XLogP of 2.58, 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-(5-fluoropyrazin-2-yl)indole-3-carboxylate is sourced from PubChem (CID 118436545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).