1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole

C20H24N2O2 — CID 154779420

IUPAC1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole
SMILESc1ccc(-c2ncn(C3COCCOC3)c2C2CC3(CC3)C2)cc1
InChIInChI=1S/C20H24N2O2/c1-2-4-15(5-3-1)18-19(16-10-20(11-16)6-7-20)22(14-21-18)17-12-23-8-9-24-13-17/h1-5,14,16-17H,6-13H2
InChIKeyIXTFDXCFLKZPTC-UHFFFAOYSA-N
MW324.42 g/mol
LogP3.80
Rot. Bonds3

About 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole

1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole (PubChem CID 154779420) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole.

Molecular Properties

Compound Name1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole
PubChem CID154779420
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole
SMILESc1ccc(-c2ncn(C3COCCOC3)c2C2CC3(CC3)C2)cc1
InChIInChI=1S/C20H24N2O2/c1-2-4-15(5-3-1)18-19(16-10-20(11-16)6-7-20)22(14-21-18)17-12-23-8-9-24-13-17/h1-5,14,16-17H,6-13H2
InChIKeyIXTFDXCFLKZPTC-UHFFFAOYSA-N
XLogP3.80
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole?
The IUPAC name of 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole (CID 154779420) is 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole.
What is the SMILES notation for 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole?
The canonical SMILES for 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole is c1ccc(-c2ncn(C3COCCOC3)c2C2CC3(CC3)C2)cc1.
What is the InChIKey of 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole?
The InChIKey is IXTFDXCFLKZPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2/c1-2-4-15(5-3-1)18-19(16-10-20(11-16)6-7-20)22(14-21-18)17-12-23-8-9-24-13-17/h1-5,14,16-17H,6-13H2.
What are the key properties of 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole?
1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole has a molecular weight of 324.42 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxepan-6-yl)-4-phenyl-5-spiro[2.3]hexan-5-ylimidazole is sourced from PubChem (CID 154779420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).