(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

C19H21F3N2O3 — CID 118436763

IUPAC(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H21F3N2O3/c1-23-12-5-14(6-13(23)10-26-9-12)27-19(25)16-7-24(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3
InChIKeyMRGCEPXIEZRIFH-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.06
Rot. Bonds4

About (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate

(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (PubChem CID 118436763) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
PubChem CID118436763
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESCN1C2COCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H21F3N2O3/c1-23-12-5-14(6-13(23)10-26-9-12)27-19(25)16-7-24(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3
InChIKeyMRGCEPXIEZRIFH-UHFFFAOYSA-N
XLogP3.06
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The IUPAC name of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (CID 118436763) is (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is CN1C2COCC1CC(OC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The InChIKey is MRGCEPXIEZRIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O3/c1-23-12-5-14(6-13(23)10-26-9-12)27-19(25)16-7-24(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3.
What are the key properties of (9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate has a molecular weight of 382.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 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) 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 118436763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).