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

C20H22FN3O3 — CID 90068515

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CCF)c3ccc(C#N)cc13)C2
InChIInChI=1S/C20H22FN3O3/c1-23-14-7-16(8-15(23)12-26-11-14)27-20(25)18-10-24(5-4-21)19-3-2-13(9-22)6-17(18)19/h2-3,6,10,14-16H,4-5,7-8,11-12H2,1H3
InChIKeyWNCWQOUOMMBYQO-UHFFFAOYSA-N
MW371.41 g/mol
LogP2.50
Rot. Bonds4

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

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate (PubChem CID 90068515) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate
PubChem CID90068515
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CCF)c3ccc(C#N)cc13)C2
InChIInChI=1S/C20H22FN3O3/c1-23-14-7-16(8-15(23)12-26-11-14)27-20(25)18-10-24(5-4-21)19-3-2-13(9-22)6-17(18)19/h2-3,6,10,14-16H,4-5,7-8,11-12H2,1H3
InChIKeyWNCWQOUOMMBYQO-UHFFFAOYSA-N
XLogP2.50
TPSA67.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.50
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) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate (CID 90068515) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CCF)c3ccc(C#N)cc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate?
The InChIKey is WNCWQOUOMMBYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-23-14-7-16(8-15(23)12-26-11-14)27-20(25)18-10-24(5-4-21)19-3-2-13(9-22)6-17(18)19/h2-3,6,10,14-16H,4-5,7-8,11-12H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate has a molecular weight of 371.41 g/mol, XLogP of 2.50, 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) 5-cyano-1-(2-fluoroethyl)indole-3-carboxylate is sourced from PubChem (CID 90068515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).