1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione

C11H19NO3 — CID 164644918

IUPAC1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCC(C)OC(C)C1
InChIInChI=1S/C11H19NO3/c1-8(13)6-11(14)12-5-4-9(2)15-10(3)7-12/h9-10H,4-7H2,1-3H3
InChIKeyDPUJWKUDLLKOBK-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.99
Rot. Bonds2

About 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione

1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione (PubChem CID 164644918) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione
PubChem CID164644918
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCC(C)OC(C)C1
InChIInChI=1S/C11H19NO3/c1-8(13)6-11(14)12-5-4-9(2)15-10(3)7-12/h9-10H,4-7H2,1-3H3
InChIKeyDPUJWKUDLLKOBK-UHFFFAOYSA-N
XLogP0.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,7-dimethyl-1,4-oxazepan-4-yl)ethanone
CID 146290513
2-(2,7-dimethyl-1,4-oxazepan-4-yl)-2-oxoacetic acid
CID 164644909
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 3361054
3-(2,6-dimethylmorpholin-4-yl)-3-oxopropanethioamide
CID 43120415
[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]sulfanium
CID 153278899
2-bromo-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 53216148
3-methyl-1-(3-methylpyrrolidin-1-yl)but-3-en-1-one
CID 130627645
tris(1-[4-(dimethylamino)piperidin-1-yl]butane-1,3-dione);iron(3+)
CID 53467781
3-(2,6-dimethylmorpholin-4-yl)-N'-hydroxy-3-oxopropanimidamide
CID 43155988
1-(2,6-dimethylmorpholin-4-yl)propane-1,2-dione
CID 131176238
2-amino-1-[4-[(2,6-dimethylmorpholin-4-yl)methyl]piperidin-1-yl]ethanone
CID 119867511

Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione?
The IUPAC name of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione (CID 164644918) is 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione?
The canonical SMILES for 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCC(C)OC(C)C1.
What is the InChIKey of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione?
The InChIKey is DPUJWKUDLLKOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-8(13)6-11(14)12-5-4-9(2)15-10(3)7-12/h9-10H,4-7H2,1-3H3.
What are the key properties of 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione?
1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione has a molecular weight of 213.28 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyl-1,4-oxazepan-4-yl)butane-1,3-dione is sourced from PubChem (CID 164644918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).