4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane

C17H19F3N2O3 — CID 162798874

IUPAC4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCc1ccc(CN2CCOCC(Oc3ccc(C(F)(F)F)cn3)C2)o1
InChIInChI=1S/C17H19F3N2O3/c1-12-2-4-14(24-12)9-22-6-7-23-11-15(10-22)25-16-5-3-13(8-21-16)17(18,19)20/h2-5,8,15H,6-7,9-11H2,1H3
InChIKeyDXXAHADOERPPCN-UHFFFAOYSA-N
MW356.34 g/mol
LogP3.28
Rot. Bonds4

About 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane

4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (PubChem CID 162798874) has the molecular formula C17H19F3N2O3 and a molecular weight of 356.34 g/mol. Its IUPAC name is 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.

Molecular Properties

Compound Name4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
PubChem CID162798874
Molecular FormulaC17H19F3N2O3
Molecular Weight356.34 g/mol
Exact Mass356.13
IUPAC Name4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane
SMILESCc1ccc(CN2CCOCC(Oc3ccc(C(F)(F)F)cn3)C2)o1
InChIInChI=1S/C17H19F3N2O3/c1-12-2-4-14(24-12)9-22-6-7-23-11-15(10-22)25-16-5-3-13(8-21-16)17(18,19)20/h2-5,8,15H,6-7,9-11H2,1H3
InChIKeyDXXAHADOERPPCN-UHFFFAOYSA-N
XLogP3.28
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The IUPAC name of 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane (CID 162798874) is 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane.
What is the SMILES notation for 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The canonical SMILES for 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is Cc1ccc(CN2CCOCC(Oc3ccc(C(F)(F)F)cn3)C2)o1.
What is the InChIKey of 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
The InChIKey is DXXAHADOERPPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O3/c1-12-2-4-14(24-12)9-22-6-7-23-11-15(10-22)25-16-5-3-13(8-21-16)17(18,19)20/h2-5,8,15H,6-7,9-11H2,1H3.
What are the key properties of 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane?
4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane has a molecular weight of 356.34 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methylfuran-2-yl)methyl]-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,4-oxazepane is sourced from PubChem (CID 162798874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).