4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C24H22BrN3O3 — CID 55839912

IUPAC4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(COc4ccc(Br)cc4)o3)CC2)cc1
InChIInChI=1S/C24H22BrN3O3/c25-19-4-8-21(9-5-19)30-17-22-10-11-23(31-22)24(29)28-13-1-12-27(14-15-28)20-6-2-18(16-26)3-7-20/h2-11H,1,12-15,17H2
InChIKeyARNHCFDFKZUAGX-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.85
Rot. Bonds5

About 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55839912) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55839912
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(COc4ccc(Br)cc4)o3)CC2)cc1
InChIInChI=1S/C24H22BrN3O3/c25-19-4-8-21(9-5-19)30-17-22-10-11-23(31-22)24(29)28-13-1-12-27(14-15-28)20-6-2-18(16-26)3-7-20/h2-11H,1,12-15,17H2
InChIKeyARNHCFDFKZUAGX-UHFFFAOYSA-N
XLogP4.85
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.36
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839784
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334172
4-[4-[6-(4-bromophenoxy)pyridine-3-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839783
(4-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119375154
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
4-[[5-[4-(4-hydroxyphenyl)piperidine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 86886879
(3-aminopiperidin-1-yl)-[5-[(4-bromophenoxy)methyl]furan-2-yl]methanone
CID 119379806
4-[[5-[4-(2-hydroxy-2-phenylethyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 86905262
4-[4-[2-(4-phenylmethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]benzonitrile
CID 55720577
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 112800527
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55839912) is 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3ccc(COc4ccc(Br)cc4)o3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is ARNHCFDFKZUAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c25-19-4-8-21(9-5-19)30-17-22-10-11-23(31-22)24(29)28-13-1-12-27(14-15-28)20-6-2-18(16-26)3-7-20/h2-11H,1,12-15,17H2.
What are the key properties of 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 480.36 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55839912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).