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

C18H19F3N2O3 — CID 118436411

IUPAC3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ccc(F)cc12
InChIInChI=1S/C18H19F3N2O3/c19-10-1-2-16-14(3-10)15(6-23(16)7-17(20)21)18(24)26-13-4-11-8-25-9-12(5-13)22-11/h1-3,6,11-13,17,22H,4-5,7-9H2
InChIKeyMFCQCQPMXHTGBA-UHFFFAOYSA-N
MW368.36 g/mol
LogP2.72
Rot. Bonds4

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

3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (PubChem CID 118436411) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.

Molecular Properties

Compound Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
PubChem CID118436411
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate
SMILESO=C(OC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ccc(F)cc12
InChIInChI=1S/C18H19F3N2O3/c19-10-1-2-16-14(3-10)15(6-23(16)7-17(20)21)18(24)26-13-4-11-8-25-9-12(5-13)22-11/h1-3,6,11-13,17,22H,4-5,7-9H2
InChIKeyMFCQCQPMXHTGBA-UHFFFAOYSA-N
XLogP2.72
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The IUPAC name of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate (CID 118436411) is 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate.
What is the SMILES notation for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The canonical SMILES for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is O=C(OC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ccc(F)cc12.
What is the InChIKey of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
The InChIKey is MFCQCQPMXHTGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c19-10-1-2-16-14(3-10)15(6-23(16)7-17(20)21)18(24)26-13-4-11-8-25-9-12(5-13)22-11/h1-3,6,11-13,17,22H,4-5,7-9H2.
What are the key properties of 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate?
3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate has a molecular weight of 368.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-(2,2-difluoroethyl)-5-fluoroindole-3-carboxylate is sourced from PubChem (CID 118436411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).