4-pyrrolidin-3-yl-1,4-oxazepane

C9H18N2O — CID 62989035

IUPAC4-pyrrolidin-3-yl-1,4-oxazepane
SMILESC1COCCN(C2CCNC2)C1
InChIInChI=1S/C9H18N2O/c1-4-11(5-7-12-6-1)9-2-3-10-8-9/h9-10H,1-8H2
InChIKeyJWNIOYJWUQZHDS-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.07
Rot. Bonds1

About 4-pyrrolidin-3-yl-1,4-oxazepane

4-pyrrolidin-3-yl-1,4-oxazepane (PubChem CID 62989035) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-pyrrolidin-3-yl-1,4-oxazepane.

Molecular Properties

Compound Name4-pyrrolidin-3-yl-1,4-oxazepane
PubChem CID62989035
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-pyrrolidin-3-yl-1,4-oxazepane
SMILESC1COCCN(C2CCNC2)C1
InChIInChI=1S/C9H18N2O/c1-4-11(5-7-12-6-1)9-2-3-10-8-9/h9-10H,1-8H2
InChIKeyJWNIOYJWUQZHDS-UHFFFAOYSA-N
XLogP0.07
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-pyrrolidin-3-yl-1,4-oxazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-3-yl-1,4-oxazepane?
The IUPAC name of 4-pyrrolidin-3-yl-1,4-oxazepane (CID 62989035) is 4-pyrrolidin-3-yl-1,4-oxazepane.
What is the SMILES notation for 4-pyrrolidin-3-yl-1,4-oxazepane?
The canonical SMILES for 4-pyrrolidin-3-yl-1,4-oxazepane is C1COCCN(C2CCNC2)C1.
What is the InChIKey of 4-pyrrolidin-3-yl-1,4-oxazepane?
The InChIKey is JWNIOYJWUQZHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-11(5-7-12-6-1)9-2-3-10-8-9/h9-10H,1-8H2.
What are the key properties of 4-pyrrolidin-3-yl-1,4-oxazepane?
4-pyrrolidin-3-yl-1,4-oxazepane has a molecular weight of 170.26 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-3-yl-1,4-oxazepane is sourced from PubChem (CID 62989035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).