2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine

C13H25NO — CID 171431875

IUPAC2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine
SMILESCC(C)(C)C1=C(C(C)(C)C)OCCCN1
InChIInChI=1S/C13H25NO/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h14H,7-9H2,1-6H3
InChIKeyLDDHUZCRXRLNMM-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.30
Rot. Bonds

About 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine

2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine (PubChem CID 171431875) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine.

Molecular Properties

Compound Name2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine
PubChem CID171431875
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine
SMILESCC(C)(C)C1=C(C(C)(C)C)OCCCN1
InChIInChI=1S/C13H25NO/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h14H,7-9H2,1-6H3
InChIKeyLDDHUZCRXRLNMM-UHFFFAOYSA-N
XLogP3.30
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine?
The IUPAC name of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine (CID 171431875) is 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine.
What is the SMILES notation for 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine?
The canonical SMILES for 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine is CC(C)(C)C1=C(C(C)(C)C)OCCCN1.
What is the InChIKey of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine?
The InChIKey is LDDHUZCRXRLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-12(2,3)10-11(13(4,5)6)15-9-7-8-14-10/h14H,7-9H2,1-6H3.
What are the key properties of 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine?
2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine has a molecular weight of 211.35 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-ditert-butyl-4,5,6,7-tetrahydro-1,4-oxazepine is sourced from PubChem (CID 171431875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).