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

C17H18BrN3O2 — CID 1177318

IUPAC5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1
InChIInChI=1S/C17H18BrN3O2/c18-13-5-7-14(8-6-13)22-12-16-20-15(11-19)17(23-16)21-9-3-1-2-4-10-21/h5-8H,1-4,9-10,12H2
InChIKeyWLUMHQSQNVSEBQ-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.27
Rot. Bonds4

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

5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 1177318) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID1177318
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1
InChIInChI=1S/C17H18BrN3O2/c18-13-5-7-14(8-6-13)22-12-16-20-15(11-19)17(23-16)21-9-3-1-2-4-10-21/h5-8H,1-4,9-10,12H2
InChIKeyWLUMHQSQNVSEBQ-UHFFFAOYSA-N
XLogP4.27
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.27
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-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 1177318) is 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(COc2ccc(Br)cc2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is WLUMHQSQNVSEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c18-13-5-7-14(8-6-13)22-12-16-20-15(11-19)17(23-16)21-9-3-1-2-4-10-21/h5-8H,1-4,9-10,12H2.
What are the key properties of 5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 376.25 g/mol, XLogP of 4.27, 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-[(4-bromophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 1177318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).