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

C7H13NO2 — CID 59885408

IUPAC(5S)-3,5-dimethyl-1,3-oxazepan-4-one
SMILESC[C@H]1CCOCN(C)C1=O
InChIInChI=1S/C7H13NO2/c1-6-3-4-10-5-8(2)7(6)9/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyBVECLCDBDNTWTK-LURJTMIESA-N
MW143.19 g/mol
LogP0.46
Rot. Bonds

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

(5S)-3,5-dimethyl-1,3-oxazepan-4-one (PubChem CID 59885408) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is (5S)-3,5-dimethyl-1,3-oxazepan-4-one.

Molecular Properties

Compound Name(5S)-3,5-dimethyl-1,3-oxazepan-4-one
PubChem CID59885408
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name(5S)-3,5-dimethyl-1,3-oxazepan-4-one
SMILESC[C@H]1CCOCN(C)C1=O
InChIInChI=1S/C7H13NO2/c1-6-3-4-10-5-8(2)7(6)9/h6H,3-5H2,1-2H3/t6-/m0/s1
InChIKeyBVECLCDBDNTWTK-LURJTMIESA-N
XLogP0.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3,5-dimethyl-1,3-oxazepan-4-one?
The IUPAC name of (5S)-3,5-dimethyl-1,3-oxazepan-4-one (CID 59885408) is (5S)-3,5-dimethyl-1,3-oxazepan-4-one.
What is the SMILES notation for (5S)-3,5-dimethyl-1,3-oxazepan-4-one?
The canonical SMILES for (5S)-3,5-dimethyl-1,3-oxazepan-4-one is C[C@H]1CCOCN(C)C1=O.
What is the InChIKey of (5S)-3,5-dimethyl-1,3-oxazepan-4-one?
The InChIKey is BVECLCDBDNTWTK-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO2/c1-6-3-4-10-5-8(2)7(6)9/h6H,3-5H2,1-2H3/t6-/m0/s1.
What are the key properties of (5S)-3,5-dimethyl-1,3-oxazepan-4-one?
(5S)-3,5-dimethyl-1,3-oxazepan-4-one has a molecular weight of 143.19 g/mol, XLogP of 0.46, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3,5-dimethyl-1,3-oxazepan-4-one is sourced from PubChem (CID 59885408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).