4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one

C11H18N2O3 — CID 97181567

IUPAC4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one
SMILESCCC(=O)N1CCC(=O)N(C[C@H]2CO2)CC1
InChIInChI=1S/C11H18N2O3/c1-2-10(14)12-4-3-11(15)13(6-5-12)7-9-8-16-9/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyXHUIRYUFYXTHDJ-VIFPVBQESA-N
MW226.28 g/mol
LogP-0.14
Rot. Bonds3

About 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one

4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one (PubChem CID 97181567) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one
PubChem CID97181567
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Name4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one
SMILESCCC(=O)N1CCC(=O)N(C[C@H]2CO2)CC1
InChIInChI=1S/C11H18N2O3/c1-2-10(14)12-4-3-11(15)13(6-5-12)7-9-8-16-9/h9H,2-8H2,1H3/t9-/m0/s1
InChIKeyXHUIRYUFYXTHDJ-VIFPVBQESA-N
XLogP-0.14
TPSA53.15 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 5-0.14
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]ethanone
CID 60699856
N-methyl-N-[2-[methyl(oxiran-2-ylmethyl)amino]ethyl]propanamide
CID 57681468
4-(2-Methoxyethyl)-1-propan-2-yl-1,4-diazepan-5-one
CID 57934790
4-[2-(2-Methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
CID 70955991
1-(Oxiran-2-ylmethyl)-1,4-diazepan-5-one
CID 87680166
4-(2-Methoxyethyl)-1-methyl-1,4-diazepan-5-one
CID 89135002
N-methyl-N-[2-[methyl(oxiran-2-ylmethyl)amino]ethyl]acetamide
CID 89743172
2-Methoxy-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 89952744
Ethane;4-[2-(2-methoxyethoxy)ethyl]-1-methyl-1,4-diazepan-5-one
CID 143505919
Ethane;2-methoxy-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 145698701
1-[4-(2-Methoxyethyl)-1,4-diazepan-1-yl]butane-1,3-dione
CID 54876541
1-[4-(Oxiran-2-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 61594960

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one?
The IUPAC name of 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one (CID 97181567) is 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one?
The canonical SMILES for 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one is CCC(=O)N1CCC(=O)N(C[C@H]2CO2)CC1.
What is the InChIKey of 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one?
The InChIKey is XHUIRYUFYXTHDJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H18N2O3/c1-2-10(14)12-4-3-11(15)13(6-5-12)7-9-8-16-9/h9H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one?
4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one has a molecular weight of 226.28 g/mol, XLogP of -0.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-oxiran-2-yl]methyl]-1-propanoyl-1,4-diazepan-5-one is sourced from PubChem (CID 97181567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).