1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide

C18H21F2N3O2 — CID 131635527

IUPAC1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
SMILESO=C(NC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ccccc12
InChIInChI=1S/C18H21F2N3O2/c19-17(20)8-23-7-15(14-3-1-2-4-16(14)23)18(24)22-11-5-12-9-25-10-13(6-11)21-12/h1-4,7,11-13,17,21H,5-6,8-10H2,(H,22,24)
InChIKeyZLCUKIJHPADQAN-UHFFFAOYSA-N
MW349.38 g/mol
LogP2.16
Rot. Bonds4

About 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide

1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide (PubChem CID 131635527) has the molecular formula C18H21F2N3O2 and a molecular weight of 349.38 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
PubChem CID131635527
Molecular FormulaC18H21F2N3O2
Molecular Weight349.38 g/mol
Exact Mass349.16
IUPAC Name1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
SMILESO=C(NC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ccccc12
InChIInChI=1S/C18H21F2N3O2/c19-17(20)8-23-7-15(14-3-1-2-4-16(14)23)18(24)22-11-5-12-9-25-10-13(6-11)21-12/h1-4,7,11-13,17,21H,5-6,8-10H2,(H,22,24)
InChIKeyZLCUKIJHPADQAN-UHFFFAOYSA-N
XLogP2.16
TPSA55.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide (CID 131635527) is 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide is O=C(NC1CC2COCC(C1)N2)c1cn(CC(F)F)c2ccccc12.
What is the InChIKey of 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The InChIKey is ZLCUKIJHPADQAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3O2/c19-17(20)8-23-7-15(14-3-1-2-4-16(14)23)18(24)22-11-5-12-9-25-10-13(6-11)21-12/h1-4,7,11-13,17,21H,5-6,8-10H2,(H,22,24).
What are the key properties of 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide has a molecular weight of 349.38 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-N-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide is sourced from PubChem (CID 131635527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).