4-(oxane-4-carbonyl)-1,4-diazepan-2-one

C11H18N2O3 — CID 62896279

IUPAC4-(oxane-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2CCOCC2)CCCN1
InChIInChI=1S/C11H18N2O3/c14-10-8-13(5-1-4-12-10)11(15)9-2-6-16-7-3-9/h9H,1-8H2,(H,12,14)
InChIKeyIKMFQMOGKSPNCA-UHFFFAOYSA-N
MW226.28 g/mol
LogP-0.24
Rot. Bonds1

About 4-(oxane-4-carbonyl)-1,4-diazepan-2-one

4-(oxane-4-carbonyl)-1,4-diazepan-2-one (PubChem CID 62896279) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-(oxane-4-carbonyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(oxane-4-carbonyl)-1,4-diazepan-2-one
PubChem CID62896279
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-(oxane-4-carbonyl)-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2CCOCC2)CCCN1
InChIInChI=1S/C11H18N2O3/c14-10-8-13(5-1-4-12-10)11(15)9-2-6-16-7-3-9/h9H,1-8H2,(H,12,14)
InChIKeyIKMFQMOGKSPNCA-UHFFFAOYSA-N
XLogP-0.24
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366220
4-(1,1-dioxothiolane-3-carbonyl)-1,4-diazepan-2-one
CID 62896081
4-[(2S)-oxolane-2-carbonyl]-1,4-diazepan-2-one
CID 103872787
4-(3-aminocyclohexanecarbonyl)-1,4-diazepan-2-one
CID 65366606
4-(oxetane-2-carbonyl)piperazin-2-one
CID 126989346
(5S)-9-(oxane-4-carbonyl)-2,9-diazaspiro[4.6]undecan-1-one
CID 98895110
4-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-1,4-diazepan-2-one
CID 62896637
4-[(3S)-pyrrolidine-3-carbonyl]piperazin-2-one
CID 94915607
4-(3-aminobicyclo[2.2.1]heptane-2-carbonyl)-1,4-diazepan-2-one
CID 65366413
4-[(3R)-pyrrolidine-3-carbonyl]piperazin-2-one;hydrochloride
CID 130677789
3-(3-oxopiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549664
4-(oxan-4-ylsulfonyl)-1,4-diazepan-2-one
CID 63239190

Frequently Asked Questions

What is the IUPAC name of 4-(oxane-4-carbonyl)-1,4-diazepan-2-one?
The IUPAC name of 4-(oxane-4-carbonyl)-1,4-diazepan-2-one (CID 62896279) is 4-(oxane-4-carbonyl)-1,4-diazepan-2-one.
What is the SMILES notation for 4-(oxane-4-carbonyl)-1,4-diazepan-2-one?
The canonical SMILES for 4-(oxane-4-carbonyl)-1,4-diazepan-2-one is O=C1CN(C(=O)C2CCOCC2)CCCN1.
What is the InChIKey of 4-(oxane-4-carbonyl)-1,4-diazepan-2-one?
The InChIKey is IKMFQMOGKSPNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c14-10-8-13(5-1-4-12-10)11(15)9-2-6-16-7-3-9/h9H,1-8H2,(H,12,14).
What are the key properties of 4-(oxane-4-carbonyl)-1,4-diazepan-2-one?
4-(oxane-4-carbonyl)-1,4-diazepan-2-one has a molecular weight of 226.28 g/mol, XLogP of -0.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxane-4-carbonyl)-1,4-diazepan-2-one is sourced from PubChem (CID 62896279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).