1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide

C19H22F3N3O2 — CID 126842459

IUPAC1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H22F3N3O2/c1-24-13-5-12(6-14(24)10-27-9-13)23-19(26)16-7-25(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3,(H,23,26)
InChIKeyXERAMXGGJCVJKK-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.64
Rot. Bonds4

About 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide

1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide (PubChem CID 126842459) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
PubChem CID126842459
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC Name1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2
InChIInChI=1S/C19H22F3N3O2/c1-24-13-5-12(6-14(24)10-27-9-13)23-19(26)16-7-25(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3,(H,23,26)
InChIKeyXERAMXGGJCVJKK-UHFFFAOYSA-N
XLogP2.64
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The IUPAC name of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide (CID 126842459) is 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide.
What is the SMILES notation for 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The canonical SMILES for 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide is CN1C2COCC1CC(NC(=O)c1cn(CC(F)F)c3ccc(F)cc13)C2.
What is the InChIKey of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
The InChIKey is XERAMXGGJCVJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-24-13-5-12(6-14(24)10-27-9-13)23-19(26)16-7-25(8-18(21)22)17-3-2-11(20)4-15(16)17/h2-4,7,12-14,18H,5-6,8-10H2,1H3,(H,23,26).
What are the key properties of 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide?
1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)indole-3-carboxamide is sourced from PubChem (CID 126842459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).