4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one

C11H20N2O3 — CID 106100823

IUPAC4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one
SMILESO=C1CC(NCC2(O)CCOC2)CCCN1
InChIInChI=1S/C11H20N2O3/c14-10-6-9(2-1-4-12-10)13-7-11(15)3-5-16-8-11/h9,13,15H,1-8H2,(H,12,14)
InChIKeyFKIUCVRNAQKJRG-UHFFFAOYSA-N
MW228.29 g/mol
LogP-0.60
Rot. Bonds3

About 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one

4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one (PubChem CID 106100823) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one
PubChem CID106100823
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Name4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one
SMILESO=C1CC(NCC2(O)CCOC2)CCCN1
InChIInChI=1S/C11H20N2O3/c14-10-6-9(2-1-4-12-10)13-7-11(15)3-5-16-8-11/h9,13,15H,1-8H2,(H,12,14)
InChIKeyFKIUCVRNAQKJRG-UHFFFAOYSA-N
XLogP-0.60
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one 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-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one?
The IUPAC name of 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one (CID 106100823) is 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one.
What is the SMILES notation for 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one?
The canonical SMILES for 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one is O=C1CC(NCC2(O)CCOC2)CCCN1.
What is the InChIKey of 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one?
The InChIKey is FKIUCVRNAQKJRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c14-10-6-9(2-1-4-12-10)13-7-11(15)3-5-16-8-11/h9,13,15H,1-8H2,(H,12,14).
What are the key properties of 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one?
4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one has a molecular weight of 228.29 g/mol, XLogP of -0.60, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-hydroxyoxolan-3-yl)methylamino]azepan-2-one is sourced from PubChem (CID 106100823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).