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

C23H22N4O2 — CID 37279594

IUPAC4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)on3)CC2)cc1
InChIInChI=1S/C23H22N4O2/c24-16-18-7-9-19(10-8-18)17-26-11-4-12-27(14-13-26)23(28)21-15-22(29-25-21)20-5-2-1-3-6-20/h1-3,5-10,15H,4,11-14,17H2
InChIKeyVRSNBPWRHFIVQW-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.56
Rot. Bonds4

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

4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (PubChem CID 37279594) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
PubChem CID37279594
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)on3)CC2)cc1
InChIInChI=1S/C23H22N4O2/c24-16-18-7-9-19(10-8-18)17-26-11-4-12-27(14-13-26)23(28)21-15-22(29-25-21)20-5-2-1-3-6-20/h1-3,5-10,15H,4,11-14,17H2
InChIKeyVRSNBPWRHFIVQW-UHFFFAOYSA-N
XLogP3.56
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

(4-benzylpiperazin-1-yl)-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methanone
CID 17252730
4-[[4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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4-[[4-(5-methylfuran-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
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4-[[4-[1-(3-chlorophenyl)pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55928801
4-[[4-(1-tert-butyl-5-propan-2-ylpyrazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 47048049
4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
4-[[4-(1-methyl-2-oxoquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55792009
4-[[5-[[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350641
4-[[4-[(E)-3-phenylprop-2-enoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37277123
4-[[4-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279054
4-[[4-(2H-chromene-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 37279433

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile (CID 37279594) is 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCCN(C(=O)c3cc(-c4ccccc4)on3)CC2)cc1.
What is the InChIKey of 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
The InChIKey is VRSNBPWRHFIVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c24-16-18-7-9-19(10-8-18)17-26-11-4-12-27(14-13-26)23(28)21-15-22(29-25-21)20-5-2-1-3-6-20/h1-3,5-10,15H,4,11-14,17H2.
What are the key properties of 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile?
4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(5-phenyl-1,2-oxazole-3-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile is sourced from PubChem (CID 37279594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).