2-deuterio-4,5-dihydro-1,3-oxazepine

C5H7NO — CID 175703374

IUPAC2-deuterio-4,5-dihydro-1,3-oxazepine
SMILES[2H]C1=NCCC=CO1
InChIInChI=1S/C5H7NO/c1-2-4-7-5-6-3-1/h2,4-5H,1,3H2/i5D
InChIKeyQJAUPQNPWRILPK-UICOGKGYSA-N
MW98.12 g/mol
LogP0.95
Rot. Bonds

About 2-deuterio-4,5-dihydro-1,3-oxazepine

2-deuterio-4,5-dihydro-1,3-oxazepine (PubChem CID 175703374) has the molecular formula C5H7NO and a molecular weight of 98.12 g/mol. Its IUPAC name is 2-deuterio-4,5-dihydro-1,3-oxazepine.

Molecular Properties

Compound Name2-deuterio-4,5-dihydro-1,3-oxazepine
PubChem CID175703374
Molecular FormulaC5H7NO
Molecular Weight98.12 g/mol
Exact Mass98.06
IUPAC Name2-deuterio-4,5-dihydro-1,3-oxazepine
SMILES[2H]C1=NCCC=CO1
InChIInChI=1S/C5H7NO/c1-2-4-7-5-6-3-1/h2,4-5H,1,3H2/i5D
InChIKeyQJAUPQNPWRILPK-UICOGKGYSA-N
XLogP0.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.12
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-deuterio-4,5-dihydro-1,3-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-1,3-oxazepine?
The IUPAC name of 2-deuterio-4,5-dihydro-1,3-oxazepine (CID 175703374) is 2-deuterio-4,5-dihydro-1,3-oxazepine.
What is the SMILES notation for 2-deuterio-4,5-dihydro-1,3-oxazepine?
The canonical SMILES for 2-deuterio-4,5-dihydro-1,3-oxazepine is [2H]C1=NCCC=CO1.
What is the InChIKey of 2-deuterio-4,5-dihydro-1,3-oxazepine?
The InChIKey is QJAUPQNPWRILPK-UICOGKGYSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-4-7-5-6-3-1/h2,4-5H,1,3H2/i5D.
What are the key properties of 2-deuterio-4,5-dihydro-1,3-oxazepine?
2-deuterio-4,5-dihydro-1,3-oxazepine has a molecular weight of 98.12 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4,5-dihydro-1,3-oxazepine is sourced from PubChem (CID 175703374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).