2-deuterio-4,5-dihydro-3H-oxazepine

C5H9NO — CID 175703371

IUPAC2-deuterio-4,5-dihydro-3H-oxazepine
SMILES[2H]N1CCCC=CO1
InChIInChI=1S/C5H9NO/c1-2-4-6-7-5-3-1/h3,5-6H,1-2,4H2/i/hD
InChIKeyABQOPHYTASMWLA-DYCDLGHISA-N
MW100.14 g/mol
LogP0.82
Rot. Bonds

About 2-deuterio-4,5-dihydro-3H-oxazepine

2-deuterio-4,5-dihydro-3H-oxazepine (PubChem CID 175703371) has the molecular formula C5H9NO and a molecular weight of 100.14 g/mol. Its IUPAC name is 2-deuterio-4,5-dihydro-3H-oxazepine.

Molecular Properties

Compound Name2-deuterio-4,5-dihydro-3H-oxazepine
PubChem CID175703371
Molecular FormulaC5H9NO
Molecular Weight100.14 g/mol
Exact Mass100.07
IUPAC Name2-deuterio-4,5-dihydro-3H-oxazepine
SMILES[2H]N1CCCC=CO1
InChIInChI=1S/C5H9NO/c1-2-4-6-7-5-3-1/h3,5-6H,1-2,4H2/i/hD
InChIKeyABQOPHYTASMWLA-DYCDLGHISA-N
XLogP0.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500100.14
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-deuterio-4,5-dihydro-3H-oxazepine 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 2-deuterio-4,5-dihydro-3H-oxazepine?
The IUPAC name of 2-deuterio-4,5-dihydro-3H-oxazepine (CID 175703371) is 2-deuterio-4,5-dihydro-3H-oxazepine.
What is the SMILES notation for 2-deuterio-4,5-dihydro-3H-oxazepine?
The canonical SMILES for 2-deuterio-4,5-dihydro-3H-oxazepine is [2H]N1CCCC=CO1.
What is the InChIKey of 2-deuterio-4,5-dihydro-3H-oxazepine?
The InChIKey is ABQOPHYTASMWLA-DYCDLGHISA-N. The full InChI is InChI=1S/C5H9NO/c1-2-4-6-7-5-3-1/h3,5-6H,1-2,4H2/i/hD.
What are the key properties of 2-deuterio-4,5-dihydro-3H-oxazepine?
2-deuterio-4,5-dihydro-3H-oxazepine has a molecular weight of 100.14 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4,5-dihydro-3H-oxazepine is sourced from PubChem (CID 175703371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).