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

C11H19N3O2 — CID 116677784

IUPAC1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)C1CNC1
InChIInChI=1S/C11H19N3O2/c1-8(9-6-12-7-9)11(16)14-4-2-10(15)13-3-5-14/h8-9,12H,2-7H2,1H3,(H,13,15)
InChIKeyHTZBKUQKZASCQO-UHFFFAOYSA-N
MW225.29 g/mol
LogP-0.81
Rot. Bonds2

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

1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one (PubChem CID 116677784) has the molecular formula C11H19N3O2 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one
PubChem CID116677784
Molecular FormulaC11H19N3O2
Molecular Weight225.29 g/mol
Exact Mass225.15
IUPAC Name1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)C1CNC1
InChIInChI=1S/C11H19N3O2/c1-8(9-6-12-7-9)11(16)14-4-2-10(15)13-3-5-14/h8-9,12H,2-7H2,1H3,(H,13,15)
InChIKeyHTZBKUQKZASCQO-UHFFFAOYSA-N
XLogP-0.81
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2S)-2-aminopropanoyl]-1,4-diazepan-5-one
CID 78919914
2-(azetidin-3-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 116674207
2-(azetidin-3-yl)-1-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 116677760
5-oxo-N-propan-2-yl-1,4-diazepane-1-carboxamide
CID 60968905
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
CID 63002706
4-[2-(azetidin-3-yl)propanoyl]-N-ethylpiperazine-1-carboxamide
CID 116676223
2-(azetidin-3-yl)-1-(4-propylpiperazin-1-yl)propan-1-one
CID 116674572
2-(azetidin-3-yl)-1-(4-methylazepan-1-yl)propan-1-one
CID 116677899
2-(azetidin-3-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 116674439
1-[2-(1,2,4-triazol-1-yl)propanoyl]-1,4-diazepan-5-one
CID 62046983
1-[2-(aminomethyl)pentanoyl]-1,4-diazepan-5-one
CID 63003245
3-amino-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)butanoic acid
CID 64894985

Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one (CID 116677784) is 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one is CC(C(=O)N1CCNC(=O)CC1)C1CNC1.
What is the InChIKey of 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one?
The InChIKey is HTZBKUQKZASCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2/c1-8(9-6-12-7-9)11(16)14-4-2-10(15)13-3-5-14/h8-9,12H,2-7H2,1H3,(H,13,15).
What are the key properties of 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one?
1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one has a molecular weight of 225.29 g/mol, XLogP of -0.81, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-yl)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 116677784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).