4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one

C13H17N3O3 — CID 62898319

IUPAC4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CCn2ccccc2=O)CCCN1
InChIInChI=1S/C13H17N3O3/c17-11-10-16(8-3-6-14-11)13(19)5-9-15-7-2-1-4-12(15)18/h1-2,4,7H,3,5-6,8-10H2,(H,14,17)
InChIKeyIFVAESVFOUWTBN-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.41
Rot. Bonds3

About 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one

4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one (PubChem CID 62898319) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
PubChem CID62898319
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)CCn2ccccc2=O)CCCN1
InChIInChI=1S/C13H17N3O3/c17-11-10-16(8-3-6-14-11)13(19)5-9-15-7-2-1-4-12(15)18/h1-2,4,7H,3,5-6,8-10H2,(H,14,17)
InChIKeyIFVAESVFOUWTBN-UHFFFAOYSA-N
XLogP-0.41
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one (CID 62898319) is 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one is O=C1CN(C(=O)CCn2ccccc2=O)CCCN1.
What is the InChIKey of 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one?
The InChIKey is IFVAESVFOUWTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c17-11-10-16(8-3-6-14-11)13(19)5-9-15-7-2-1-4-12(15)18/h1-2,4,7H,3,5-6,8-10H2,(H,14,17).
What are the key properties of 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one?
4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one has a molecular weight of 263.30 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-oxo-1-pyridinyl)propanoyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).