3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione

C13H18N2O2 — CID 113478332

IUPAC3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione
SMILESC#CCC(C)N1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C13H18N2O2/c1-3-4-9(2)15-8-7-11(16)14-12(13(15)17)10-5-6-10/h1,9-10,12H,4-8H2,2H3,(H,14,16)
InChIKeyZTFOQEVLUSVQBL-UHFFFAOYSA-N
MW234.30 g/mol
LogP0.53
Rot. Bonds3

About 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione

3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione (PubChem CID 113478332) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione
PubChem CID113478332
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione
SMILESC#CCC(C)N1CCC(=O)NC(C2CC2)C1=O
InChIInChI=1S/C13H18N2O2/c1-3-4-9(2)15-8-7-11(16)14-12(13(15)17)10-5-6-10/h1,9-10,12H,4-8H2,2H3,(H,14,16)
InChIKeyZTFOQEVLUSVQBL-UHFFFAOYSA-N
XLogP0.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1-cyclopentylethyl)-3-cyclopropyl-1,4-diazepane-2,5-dione
CID 64972303
3-cyclohexyl-1-pentan-2-yl-1,4-diazepane-2,5-dione
CID 64957202
3-cyclopropyl-1-(1-pyridin-4-ylethyl)-1,4-diazepane-2,5-dione
CID 64963198
3-cyclopropyl-1-[1-(5-methylthiophen-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 64965112
3-cyclohexyl-1-prop-2-ynyl-1,4-diazepane-2,5-dione
CID 64963770
3-cyclopropyl-1-propan-2-ylpiperazine-2,5-dione
CID 64879421
1-hex-5-yn-3-yl-3-propyl-1,4-diazepane-2,5-dione
CID 113478318
3-cyclopropyl-1-(4-methoxybutan-2-yl)piperazine-2,5-dione
CID 64972991
3-cyclopropyl-1-(3-methylbutan-2-yl)piperazine-2,5-dione
CID 64959665
3-cyclopropyl-1-hexan-2-ylpiperazine-2,5-dione
CID 64969063
1-but-3-yn-2-yl-3-cyclohexylpiperazine-2,5-dione
CID 114420556
3-cyclopropyl-1-pentan-3-ylpiperazine-2,5-dione
CID 64958301

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione (CID 113478332) is 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione is C#CCC(C)N1CCC(=O)NC(C2CC2)C1=O.
What is the InChIKey of 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is ZTFOQEVLUSVQBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-4-9(2)15-8-7-11(16)14-12(13(15)17)10-5-6-10/h1,9-10,12H,4-8H2,2H3,(H,14,16).
What are the key properties of 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione?
3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 234.30 g/mol, XLogP of 0.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-pent-4-yn-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 113478332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).