2-deuterio-4,7-dihydro-1,4-oxazepine

C5H7NO — CID 175703358

IUPAC2-deuterio-4,7-dihydro-1,4-oxazepine
SMILES[2H]C1=CNC=CCO1
InChIInChI=1S/C5H7NO/c1-2-6-3-5-7-4-1/h1-3,5-6H,4H2/i5D
InChIKeyOCKSWQGWSJMLIS-UICOGKGYSA-N
MW98.12 g/mol
LogP0.59
Rot. Bonds

About 2-deuterio-4,7-dihydro-1,4-oxazepine

2-deuterio-4,7-dihydro-1,4-oxazepine (PubChem CID 175703358) has the molecular formula C5H7NO and a molecular weight of 98.12 g/mol. Its IUPAC name is 2-deuterio-4,7-dihydro-1,4-oxazepine.

Molecular Properties

Compound Name2-deuterio-4,7-dihydro-1,4-oxazepine
PubChem CID175703358
Molecular FormulaC5H7NO
Molecular Weight98.12 g/mol
Exact Mass98.06
IUPAC Name2-deuterio-4,7-dihydro-1,4-oxazepine
SMILES[2H]C1=CNC=CCO1
InChIInChI=1S/C5H7NO/c1-2-6-3-5-7-4-1/h1-3,5-6H,4H2/i5D
InChIKeyOCKSWQGWSJMLIS-UICOGKGYSA-N
XLogP0.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50098.12
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-deuterio-4,7-dihydro-1,4-oxazepine?
The IUPAC name of 2-deuterio-4,7-dihydro-1,4-oxazepine (CID 175703358) is 2-deuterio-4,7-dihydro-1,4-oxazepine.
What is the SMILES notation for 2-deuterio-4,7-dihydro-1,4-oxazepine?
The canonical SMILES for 2-deuterio-4,7-dihydro-1,4-oxazepine is [2H]C1=CNC=CCO1.
What is the InChIKey of 2-deuterio-4,7-dihydro-1,4-oxazepine?
The InChIKey is OCKSWQGWSJMLIS-UICOGKGYSA-N. The full InChI is InChI=1S/C5H7NO/c1-2-6-3-5-7-4-1/h1-3,5-6H,4H2/i5D.
What are the key properties of 2-deuterio-4,7-dihydro-1,4-oxazepine?
2-deuterio-4,7-dihydro-1,4-oxazepine has a molecular weight of 98.12 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-4,7-dihydro-1,4-oxazepine is sourced from PubChem (CID 175703358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).