1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one

C13H22N2O3 — CID 63938684

IUPAC1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCC2CCCCO2)CCN1
InChIInChI=1S/C13H22N2O3/c16-12-6-8-15(9-7-14-12)13(17)5-4-11-3-1-2-10-18-11/h11H,1-10H2,(H,14,16)
InChIKeyVHFRMBRABQSIHY-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.68
Rot. Bonds3

About 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one

1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 63938684) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID63938684
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CCC2CCCCO2)CCN1
InChIInChI=1S/C13H22N2O3/c16-12-6-8-15(9-7-14-12)13(17)5-4-11-3-1-2-10-18-11/h11H,1-10H2,(H,14,16)
InChIKeyVHFRMBRABQSIHY-UHFFFAOYSA-N
XLogP0.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxan-2-yl)-1-piperazin-1-ylpropan-1-one
CID 63953500
1-[2-(oxolan-2-yl)acetyl]-1,4-diazepan-5-one
CID 62045065
1-[3-(4-aminocyclohexyl)propanoyl]-1,4-diazepan-5-one
CID 63002982
1-(4-hydroxy-4-methylpiperidin-1-yl)-3-(oxan-2-yl)propan-1-one
CID 80707454
4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]-1-[3-(oxolan-2-yl)propanoyl]-1,4,7-triazecan-8-one
CID 154771517
1-[3-(bromomethyl)pyrrolidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 80667375
3-ethyl-4-[3-(oxan-2-yl)propanoyl]piperazin-2-one
CID 63940202
1-[4-(chloromethyl)piperidin-1-yl]-3-(oxan-2-yl)propan-1-one
CID 63951405
N-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]cyclopentanecarboxamide
CID 62045557
1-(oxolane-2-carbonyl)-1,4-diazepan-5-one
CID 60707955
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
3,3-dimethyl-4-[3-(oxolan-2-yl)propanoyl]piperazin-2-one
CID 63362415

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one (CID 63938684) is 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)CCC2CCCCO2)CCN1.
What is the InChIKey of 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is VHFRMBRABQSIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c16-12-6-8-15(9-7-14-12)13(17)5-4-11-3-1-2-10-18-11/h11H,1-10H2,(H,14,16).
What are the key properties of 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one?
1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 254.33 g/mol, XLogP of 0.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxan-2-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 63938684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).