2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one

C15H19F3N2O3 — CID 75411562

IUPAC2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C15H19F3N2O3/c1-10(2)14(21)20-5-6-22-9-12(8-20)23-13-4-3-11(7-19-13)15(16,17)18/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t12-/m1/s1
InChIKeyJGHASOGWPANYTB-GFCCVEGCSA-N
MW332.32 g/mol
LogP2.36
Rot. Bonds3

About 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one

2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 75411562) has the molecular formula C15H19F3N2O3 and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one
PubChem CID75411562
Molecular FormulaC15H19F3N2O3
Molecular Weight332.32 g/mol
Exact Mass332.13
IUPAC Name2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C15H19F3N2O3/c1-10(2)14(21)20-5-6-22-9-12(8-20)23-13-4-3-11(7-19-13)15(16,17)18/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t12-/m1/s1
InChIKeyJGHASOGWPANYTB-GFCCVEGCSA-N
XLogP2.36
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one (CID 75411562) is 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one is CC(C)C(=O)N1CCOC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is JGHASOGWPANYTB-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H19F3N2O3/c1-10(2)14(21)20-5-6-22-9-12(8-20)23-13-4-3-11(7-19-13)15(16,17)18/h3-4,7,10,12H,5-6,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one?
2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 332.32 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6R)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 75411562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).