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

C21H20BrN3O3 — CID 50752787

IUPAC5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCCCCC1
InChIInChI=1S/C21H20BrN3O3/c22-15-5-7-16(8-6-15)26-14-17-9-10-19(27-17)20-24-18(13-23)21(28-20)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12,14H2
InChIKeyAIRSHBWWRNTJAH-UHFFFAOYSA-N
MW442.31 g/mol
LogP5.53
Rot. Bonds5

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

5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (PubChem CID 50752787) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
PubChem CID50752787
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile
SMILESN#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCCCCC1
InChIInChI=1S/C21H20BrN3O3/c22-15-5-7-16(8-6-15)26-14-17-9-10-19(27-17)20-24-18(13-23)21(28-20)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12,14H2
InChIKeyAIRSHBWWRNTJAH-UHFFFAOYSA-N
XLogP5.53
TPSA75.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.31
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile (CID 50752787) is 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is N#Cc1nc(-c2ccc(COc3ccc(Br)cc3)o2)oc1N1CCCCCC1.
What is the InChIKey of 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
The InChIKey is AIRSHBWWRNTJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c22-15-5-7-16(8-6-15)26-14-17-9-10-19(27-17)20-24-18(13-23)21(28-20)25-11-3-1-2-4-12-25/h5-10H,1-4,11-12,14H2.
What are the key properties of 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile?
5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile has a molecular weight of 442.31 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-yl)-2-[5-[(4-bromophenoxy)methyl]furan-2-yl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 50752787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).