(2S,5S)-2,5-dimethyl-1,4-oxazepane

C7H15NO — CID 171424392

IUPAC(2S,5S)-2,5-dimethyl-1,4-oxazepane
SMILESC[C@H]1CCO[C@@H](C)CN1
InChIInChI=1S/C7H15NO/c1-6-3-4-9-7(2)5-8-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyDAPGSXNRQPHDAL-BQBZGAKWSA-N
MW129.20 g/mol
LogP0.77
Rot. Bonds

About (2S,5S)-2,5-dimethyl-1,4-oxazepane

(2S,5S)-2,5-dimethyl-1,4-oxazepane (PubChem CID 171424392) has the molecular formula C7H15NO and a molecular weight of 129.20 g/mol. Its IUPAC name is (2S,5S)-2,5-dimethyl-1,4-oxazepane.

Molecular Properties

Compound Name(2S,5S)-2,5-dimethyl-1,4-oxazepane
PubChem CID171424392
Molecular FormulaC7H15NO
Molecular Weight129.20 g/mol
Exact Mass129.12
IUPAC Name(2S,5S)-2,5-dimethyl-1,4-oxazepane
SMILESC[C@H]1CCO[C@@H](C)CN1
InChIInChI=1S/C7H15NO/c1-6-3-4-9-7(2)5-8-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyDAPGSXNRQPHDAL-BQBZGAKWSA-N
XLogP0.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.20
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-2,5-dimethyl-1,4-oxazepane?
The IUPAC name of (2S,5S)-2,5-dimethyl-1,4-oxazepane (CID 171424392) is (2S,5S)-2,5-dimethyl-1,4-oxazepane.
What is the SMILES notation for (2S,5S)-2,5-dimethyl-1,4-oxazepane?
The canonical SMILES for (2S,5S)-2,5-dimethyl-1,4-oxazepane is C[C@H]1CCO[C@@H](C)CN1.
What is the InChIKey of (2S,5S)-2,5-dimethyl-1,4-oxazepane?
The InChIKey is DAPGSXNRQPHDAL-BQBZGAKWSA-N. The full InChI is InChI=1S/C7H15NO/c1-6-3-4-9-7(2)5-8-6/h6-8H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of (2S,5S)-2,5-dimethyl-1,4-oxazepane?
(2S,5S)-2,5-dimethyl-1,4-oxazepane has a molecular weight of 129.20 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-2,5-dimethyl-1,4-oxazepane is sourced from PubChem (CID 171424392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).