(5S)-5-methyl-1,3-oxazepan-4-one

C6H11NO2 — CID 89392804

IUPAC(5S)-5-methyl-1,3-oxazepan-4-one
SMILESC[C@H]1CCOCNC1=O
InChIInChI=1S/C6H11NO2/c1-5-2-3-9-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)/t5-/m0/s1
InChIKeyBGOITVWWILZHBF-YFKPBYRVSA-N
MW129.16 g/mol
LogP0.12
Rot. Bonds

About (5S)-5-methyl-1,3-oxazepan-4-one

(5S)-5-methyl-1,3-oxazepan-4-one (PubChem CID 89392804) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is (5S)-5-methyl-1,3-oxazepan-4-one.

Molecular Properties

Compound Name(5S)-5-methyl-1,3-oxazepan-4-one
PubChem CID89392804
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name(5S)-5-methyl-1,3-oxazepan-4-one
SMILESC[C@H]1CCOCNC1=O
InChIInChI=1S/C6H11NO2/c1-5-2-3-9-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)/t5-/m0/s1
InChIKeyBGOITVWWILZHBF-YFKPBYRVSA-N
XLogP0.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-1,3-oxazepan-4-one?
The IUPAC name of (5S)-5-methyl-1,3-oxazepan-4-one (CID 89392804) is (5S)-5-methyl-1,3-oxazepan-4-one.
What is the SMILES notation for (5S)-5-methyl-1,3-oxazepan-4-one?
The canonical SMILES for (5S)-5-methyl-1,3-oxazepan-4-one is C[C@H]1CCOCNC1=O.
What is the InChIKey of (5S)-5-methyl-1,3-oxazepan-4-one?
The InChIKey is BGOITVWWILZHBF-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H11NO2/c1-5-2-3-9-4-7-6(5)8/h5H,2-4H2,1H3,(H,7,8)/t5-/m0/s1.
What are the key properties of (5S)-5-methyl-1,3-oxazepan-4-one?
(5S)-5-methyl-1,3-oxazepan-4-one has a molecular weight of 129.16 g/mol, XLogP of 0.12, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-1,3-oxazepan-4-one is sourced from PubChem (CID 89392804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).