4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

C24H22BrN3O3 — CID 55839784

IUPAC4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(COc4cccc(Br)c4)o3)CC2)cc1
InChIInChI=1S/C24H22BrN3O3/c25-19-3-1-4-21(15-19)30-17-22-9-10-23(31-22)24(29)28-12-2-11-27(13-14-28)20-7-5-18(16-26)6-8-20/h1,3-10,15H,2,11-14,17H2
InChIKeyBYJVRKHSUGHEIF-UHFFFAOYSA-N
MW480.36 g/mol
LogP4.85
Rot. Bonds5

About 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile

4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (PubChem CID 55839784) has the molecular formula C24H22BrN3O3 and a molecular weight of 480.36 g/mol. Its IUPAC name is 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
PubChem CID55839784
Molecular FormulaC24H22BrN3O3
Molecular Weight480.36 g/mol
Exact Mass479.08
IUPAC Name4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCCN(C(=O)c3ccc(COc4cccc(Br)c4)o3)CC2)cc1
InChIInChI=1S/C24H22BrN3O3/c25-19-3-1-4-21(15-19)30-17-22-9-10-23(31-22)24(29)28-12-2-11-27(13-14-28)20-7-5-18(16-26)6-8-20/h1,3-10,15H,2,11-14,17H2
InChIKeyBYJVRKHSUGHEIF-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-[(4-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 55839912
[1-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55773113
(4-benzylpiperazin-1-yl)-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 46488837
[5-[(3-bromophenoxy)methyl]furan-2-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119563369
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-(naphthalen-2-yloxymethyl)furan-2-yl]methanone
CID 112800527
[5-[(3-bromophenoxy)methyl]furan-2-yl]-(2,2-dimethylmorpholin-4-yl)methanone
CID 87001078
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-[(3-bromophenoxy)methyl]furan-2-yl]methanone
CID 120658923
5-[(3-bromophenoxy)methyl]-N-[[3-(piperidine-1-carbonyl)phenyl]methyl]furan-2-carboxamide
CID 55777807
[5-[(4-fluorophenoxy)methyl]furan-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 55334172
[5-[(4-bromophenoxy)methyl]furan-2-yl]-(1,4-diazepan-1-yl)methanone
CID 119416732
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile (CID 55839784) is 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is N#Cc1ccc(N2CCCN(C(=O)c3ccc(COc4cccc(Br)c4)o3)CC2)cc1.
What is the InChIKey of 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is BYJVRKHSUGHEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN3O3/c25-19-3-1-4-21(15-19)30-17-22-9-10-23(31-22)24(29)28-12-2-11-27(13-14-28)20-7-5-18(16-26)6-8-20/h1,3-10,15H,2,11-14,17H2.
What are the key properties of 4-[4-[5-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile?
4-[4-[5-[(3-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-[(3-bromophenoxy)methyl]furan-2-carbonyl]-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 55839784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).