2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile

C26H25N3O4 — CID 55829905

IUPAC2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc(COc4ccccc4C#N)o3)CC2)c1
InChIInChI=1S/C26H25N3O4/c1-19-6-4-8-20(16-19)25(30)28-12-5-13-29(15-14-28)26(31)24-11-10-22(33-24)18-32-23-9-3-2-7-21(23)17-27/h2-4,6-11,16H,5,12-15,18H2,1H3
InChIKeyTYWPYCYUZUQHMC-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.03
Rot. Bonds5

About 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile

2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile (PubChem CID 55829905) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
PubChem CID55829905
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3ccc(COc4ccccc4C#N)o3)CC2)c1
InChIInChI=1S/C26H25N3O4/c1-19-6-4-8-20(16-19)25(30)28-12-5-13-29(15-14-28)26(31)24-11-10-22(33-24)18-32-23-9-3-2-7-21(23)17-27/h2-4,6-11,16H,5,12-15,18H2,1H3
InChIKeyTYWPYCYUZUQHMC-UHFFFAOYSA-N
XLogP4.03
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile with MolForge

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Related Compounds

2-[[5-(azepane-1-carbonyl)furan-2-yl]methoxy]benzonitrile
CID 47051145
2-[[3-[4-(5-methylfuran-2-carbonyl)piperazine-1-carbonyl]phenyl]methoxy]benzonitrile
CID 86953039
2-[[5-[4-(2-cyanophenyl)sulfonylpiperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834847
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
2-[3-methyl-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-oxobutan-2-yl]oxybenzonitrile
CID 55939289
[5-[(2-methoxyphenoxy)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 1084341
2-[[5-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbonyl]furan-2-yl]methoxy]benzonitrile
CID 55834850
tert-butyl 4-[5-(naphthalen-1-yloxymethyl)furan-2-carbonyl]-1,4-diazepane-1-carboxylate
CID 95752648
[5-[(2-methylphenoxy)methyl]furan-2-yl]-(4-prop-2-enyl-1,4-diazepan-1-yl)methanone
CID 95749746
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[5-[(2-prop-2-enylphenoxy)methyl]furan-2-yl]methanone
CID 19325286
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-(4-methylphenyl)ethanone
CID 38463044
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 55563796

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
The IUPAC name of 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile (CID 55829905) is 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile.
What is the SMILES notation for 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
The canonical SMILES for 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile is Cc1cccc(C(=O)N2CCCN(C(=O)c3ccc(COc4ccccc4C#N)o3)CC2)c1.
What is the InChIKey of 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
The InChIKey is TYWPYCYUZUQHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-19-6-4-8-20(16-19)25(30)28-12-5-13-29(15-14-28)26(31)24-11-10-22(33-24)18-32-23-9-3-2-7-21(23)17-27/h2-4,6-11,16H,5,12-15,18H2,1H3.
What are the key properties of 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile?
2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile has a molecular weight of 443.50 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]furan-2-yl]methoxy]benzonitrile is sourced from PubChem (CID 55829905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).