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

C11H17N3O2 — CID 116677785

IUPAC1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)=C1CNC1
InChIInChI=1S/C11H17N3O2/c1-8(9-6-12-7-9)11(16)14-4-2-10(15)13-3-5-14/h12H,2-7H2,1H3,(H,13,15)
InChIKeyUSQQUMBYQMLWJS-UHFFFAOYSA-N
MW223.28 g/mol
LogP-0.75
Rot. Bonds1

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

1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one (PubChem CID 116677785) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one
PubChem CID116677785
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one
SMILESCC(C(=O)N1CCNC(=O)CC1)=C1CNC1
InChIInChI=1S/C11H17N3O2/c1-8(9-6-12-7-9)11(16)14-4-2-10(15)13-3-5-14/h12H,2-7H2,1H3,(H,13,15)
InChIKeyUSQQUMBYQMLWJS-UHFFFAOYSA-N
XLogP-0.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one (CID 116677785) is 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one is CC(C(=O)N1CCNC(=O)CC1)=C1CNC1.
What is the InChIKey of 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one?
The InChIKey is USQQUMBYQMLWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8(9-6-12-7-9)11(16)14-4-2-10(15)13-3-5-14/h12H,2-7H2,1H3,(H,13,15).
What are the key properties of 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one?
1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one has a molecular weight of 223.28 g/mol, XLogP of -0.75, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(azetidin-3-ylidene)propanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 116677785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).