5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C17H18FN3O2 — CID 714044

IUPAC5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccccc2F)oc1N1CCCCCC1
InChIInChI=1S/C17H18FN3O2/c18-13-7-3-4-8-15(13)22-12-16-20-14(11-19)17(23-16)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-10,12H2
InChIKeyLFHFGDBWULBCLF-UHFFFAOYSA-N
MW315.35 g/mol
LogP3.64
Rot. Bonds4

About 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 714044) has the molecular formula C17H18FN3O2 and a molecular weight of 315.35 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID714044
Molecular FormulaC17H18FN3O2
Molecular Weight315.35 g/mol
Exact Mass315.14
IUPAC Name5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccccc2F)oc1N1CCCCCC1
InChIInChI=1S/C17H18FN3O2/c18-13-7-3-4-8-15(13)22-12-16-20-14(11-19)17(23-16)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-10,12H2
InChIKeyLFHFGDBWULBCLF-UHFFFAOYSA-N
XLogP3.64
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 714044) is 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccccc2F)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is LFHFGDBWULBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2/c18-13-7-3-4-8-15(13)22-12-16-20-14(11-19)17(23-16)21-9-5-1-2-6-10-21/h3-4,7-8H,1-2,5-6,9-10,12H2.
What are the key properties of 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 315.35 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 714044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).