4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane

C20H28N4O2 — CID 56883696

IUPAC4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane
SMILESC=CCCC(CN1CCCOCC1)Oc1ccc(Cn2ccnc2)cn1
InChIInChI=1S/C20H28N4O2/c1-2-3-5-19(16-23-9-4-12-25-13-11-23)26-20-7-6-18(14-22-20)15-24-10-8-21-17-24/h2,6-8,10,14,17,19H,1,3-5,9,11-13,15-16H2
InChIKeyHOUVQCCNNVKJAP-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.76
Rot. Bonds9

About 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane

4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane (PubChem CID 56883696) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane.

Molecular Properties

Compound Name4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane
PubChem CID56883696
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane
SMILESC=CCCC(CN1CCCOCC1)Oc1ccc(Cn2ccnc2)cn1
InChIInChI=1S/C20H28N4O2/c1-2-3-5-19(16-23-9-4-12-25-13-11-23)26-20-7-6-18(14-22-20)15-24-10-8-21-17-24/h2,6-8,10,14,17,19H,1,3-5,9,11-13,15-16H2
InChIKeyHOUVQCCNNVKJAP-UHFFFAOYSA-N
XLogP2.76
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane?
The IUPAC name of 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane (CID 56883696) is 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane.
What is the SMILES notation for 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane?
The canonical SMILES for 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane is C=CCCC(CN1CCCOCC1)Oc1ccc(Cn2ccnc2)cn1.
What is the InChIKey of 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane?
The InChIKey is HOUVQCCNNVKJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-2-3-5-19(16-23-9-4-12-25-13-11-23)26-20-7-6-18(14-22-20)15-24-10-8-21-17-24/h2,6-8,10,14,17,19H,1,3-5,9,11-13,15-16H2.
What are the key properties of 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane?
4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane has a molecular weight of 356.47 g/mol, XLogP of 2.76, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[5-(imidazol-1-ylmethyl)-2-pyridinyl]oxy]hex-5-enyl]-1,4-oxazepane is sourced from PubChem (CID 56883696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).