1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one

C12H20N2O3 — CID 102548619

IUPAC1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)C(=O)N1CCC(=O)N(CC2CO2)CC1
InChIInChI=1S/C12H20N2O3/c1-9(2)12(16)13-4-3-11(15)14(6-5-13)7-10-8-17-10/h9-10H,3-8H2,1-2H3
InChIKeyVDMQIHLHSPFBGC-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.10
Rot. Bonds3

About 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one

1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one (PubChem CID 102548619) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
PubChem CID102548619
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one
SMILESCC(C)C(=O)N1CCC(=O)N(CC2CO2)CC1
InChIInChI=1S/C12H20N2O3/c1-9(2)12(16)13-4-3-11(15)14(6-5-13)7-10-8-17-10/h9-10H,3-8H2,1-2H3
InChIKeyVDMQIHLHSPFBGC-UHFFFAOYSA-N
XLogP0.10
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 53518639
N-methyl-N-[2-[methyl(oxiran-2-ylmethyl)amino]ethyl]propanamide
CID 57681468
4-(2-Methoxyethyl)-1-methyl-1,4-diazepan-5-one
CID 89135002
1-acetyl-N-methyl-4-(3-methyloxiran-2-yl)-1,4-diazepane-6-carboxamide;molecular hydrogen
CID 171841464
1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 45827762
1-[4-(Oxiran-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 61594960
2-Methyl-1-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 62999262
2-Methyl-1-[4-(3-propan-2-yloxypropyl)-1,4-diazepan-1-yl]propan-1-one
CID 75419592
1-acetyl-4-[[(2R)-oxiran-2-yl]methyl]-1,4-diazepan-5-one
CID 97181564
1-acetyl-4-[[(2S)-oxiran-2-yl]methyl]-1,4-diazepan-5-one
CID 97181565
4-[[(2R)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 97181566
4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 97181567

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one?
The IUPAC name of 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one (CID 102548619) is 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one.
What is the SMILES notation for 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one?
The canonical SMILES for 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one is CC(C)C(=O)N1CCC(=O)N(CC2CO2)CC1.
What is the InChIKey of 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one?
The InChIKey is VDMQIHLHSPFBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-9(2)12(16)13-4-3-11(15)14(6-5-13)7-10-8-17-10/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one?
1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one has a molecular weight of 240.30 g/mol, XLogP of 0.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyl)-4-(oxiran-2-ylmethyl)-1,4-diazepan-5-one is sourced from PubChem (CID 102548619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).