4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride

C8H18Cl2N2O — CID 131875140

IUPAC4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride
SMILESC1COCCN(C2CNC2)C1.Cl.Cl
InChIInChI=1S/C8H16N2O.2ClH/c1-2-10(3-5-11-4-1)8-6-9-7-8;;/h8-9H,1-7H2;2*1H
InChIKeyFHCNZZKEWCFVNQ-UHFFFAOYSA-N
MW229.15 g/mol
LogP0.52
Rot. Bonds1

About 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride

4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride (PubChem CID 131875140) has the molecular formula C8H18Cl2N2O and a molecular weight of 229.15 g/mol. Its IUPAC name is 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride.

Molecular Properties

Compound Name4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride
PubChem CID131875140
Molecular FormulaC8H18Cl2N2O
Molecular Weight229.15 g/mol
Exact Mass228.08
IUPAC Name4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride
SMILESC1COCCN(C2CNC2)C1.Cl.Cl
InChIInChI=1S/C8H16N2O.2ClH/c1-2-10(3-5-11-4-1)8-6-9-7-8;;/h8-9H,1-7H2;2*1H
InChIKeyFHCNZZKEWCFVNQ-UHFFFAOYSA-N
XLogP0.52
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride?
The IUPAC name of 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride (CID 131875140) is 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride.
What is the SMILES notation for 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride?
The canonical SMILES for 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride is C1COCCN(C2CNC2)C1.Cl.Cl.
What is the InChIKey of 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride?
The InChIKey is FHCNZZKEWCFVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O.2ClH/c1-2-10(3-5-11-4-1)8-6-9-7-8;;/h8-9H,1-7H2;2*1H.
What are the key properties of 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride?
4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride has a molecular weight of 229.15 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azetidin-3-yl)-1,4-oxazepane;dihydrochloride is sourced from PubChem (CID 131875140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).