1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one

C15H23F3N2O2 — CID 154820317

IUPAC1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)CCC(F)(F)F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C15H23F3N2O2/c1-19(2)7-10-11-8-20(13(21)4-6-15(16,17)18)9-14(11)5-3-12(10)22-14/h10-12H,3-9H2,1-2H3/t10-,11+,12+,14+/m0/s1
InChIKeyYVXHBTKLKDWHQW-FMCLSXCISA-N
MW320.36 g/mol
LogP1.90
Rot. Bonds4

About 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one

1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 154820317) has the molecular formula C15H23F3N2O2 and a molecular weight of 320.36 g/mol. Its IUPAC name is 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one
PubChem CID154820317
Molecular FormulaC15H23F3N2O2
Molecular Weight320.36 g/mol
Exact Mass320.17
IUPAC Name1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)C[C@H]1[C@H]2CN(C(=O)CCC(F)(F)F)C[C@]23CC[C@H]1O3
InChIInChI=1S/C15H23F3N2O2/c1-19(2)7-10-11-8-20(13(21)4-6-15(16,17)18)9-14(11)5-3-12(10)22-14/h10-12H,3-9H2,1-2H3/t10-,11+,12+,14+/m0/s1
InChIKeyYVXHBTKLKDWHQW-FMCLSXCISA-N
XLogP1.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one (CID 154820317) is 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one is CN(C)C[C@H]1[C@H]2CN(C(=O)CCC(F)(F)F)C[C@]23CC[C@H]1O3.
What is the InChIKey of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is YVXHBTKLKDWHQW-FMCLSXCISA-N. The full InChI is InChI=1S/C15H23F3N2O2/c1-19(2)7-10-11-8-20(13(21)4-6-15(16,17)18)9-14(11)5-3-12(10)22-14/h10-12H,3-9H2,1-2H3/t10-,11+,12+,14+/m0/s1.
What are the key properties of 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one?
1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 320.36 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5S,6R,7R)-6-[(dimethylamino)methyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 154820317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).