4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile

C21H24N2O — CID 21418258

IUPAC4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile
SMILESN#CCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O/c22-14-7-8-15-23-16-13-21(24-18-17-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12H,7-8,13,15-18H2
InChIKeyDEHYQKBUWCZXBM-UHFFFAOYSA-N
MW320.44 g/mol
LogP3.96
Rot. Bonds5

About 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile

4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile (PubChem CID 21418258) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile.

Molecular Properties

Compound Name4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile
PubChem CID21418258
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile
SMILESN#CCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1
InChIInChI=1S/C21H24N2O/c22-14-7-8-15-23-16-13-21(24-18-17-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12H,7-8,13,15-18H2
InChIKeyDEHYQKBUWCZXBM-UHFFFAOYSA-N
XLogP3.96
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile?
The IUPAC name of 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile (CID 21418258) is 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile.
What is the SMILES notation for 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile?
The canonical SMILES for 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile is N#CCCCN1CCOC(c2ccccc2)(c2ccccc2)CC1.
What is the InChIKey of 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile?
The InChIKey is DEHYQKBUWCZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c22-14-7-8-15-23-16-13-21(24-18-17-23,19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-6,9-12H,7-8,13,15-18H2.
What are the key properties of 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile?
4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile has a molecular weight of 320.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,7-diphenyl-1,4-oxazepan-4-yl)butanenitrile is sourced from PubChem (CID 21418258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).