4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane

C21H27N3O2 — CID 56909615

IUPAC4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCCC(CN1CCCOCC1)Oc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C21H27N3O2/c1-2-3-10-19(17-24-13-7-15-25-16-14-24)26-21-12-11-20(22-23-21)18-8-5-4-6-9-18/h2,4-6,8-9,11-12,19H,1,3,7,10,13-17H2
InChIKeyOVRRWDZMNRSHCP-UHFFFAOYSA-N
MW353.47 g/mol
LogP3.58
Rot. Bonds8

About 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane

4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane (PubChem CID 56909615) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane
PubChem CID56909615
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane
SMILESC=CCCC(CN1CCCOCC1)Oc1ccc(-c2ccccc2)nn1
InChIInChI=1S/C21H27N3O2/c1-2-3-10-19(17-24-13-7-15-25-16-14-24)26-21-12-11-20(22-23-21)18-8-5-4-6-9-18/h2,4-6,8-9,11-12,19H,1,3,7,10,13-17H2
InChIKeyOVRRWDZMNRSHCP-UHFFFAOYSA-N
XLogP3.58
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane?
The IUPAC name of 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane (CID 56909615) is 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane is C=CCCC(CN1CCCOCC1)Oc1ccc(-c2ccccc2)nn1.
What is the InChIKey of 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane?
The InChIKey is OVRRWDZMNRSHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-2-3-10-19(17-24-13-7-15-25-16-14-24)26-21-12-11-20(22-23-21)18-8-5-4-6-9-18/h2,4-6,8-9,11-12,19H,1,3,7,10,13-17H2.
What are the key properties of 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane?
4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane has a molecular weight of 353.47 g/mol, XLogP of 3.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-phenylpyridazin-3-yl)oxyhex-5-enyl]-1,4-oxazepane is sourced from PubChem (CID 56909615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).