(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate

C13H17N3O4 — CID 62816374

IUPAC(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate
SMILESNc1ccc(=O)n(CC(=O)OC2CCCCNC2=O)c1
InChIInChI=1S/C13H17N3O4/c14-9-4-5-11(17)16(7-9)8-12(18)20-10-3-1-2-6-15-13(10)19/h4-5,7,10H,1-3,6,8,14H2,(H,15,19)
InChIKeyYBSJAVBLFWRGDD-UHFFFAOYSA-N
MW279.30 g/mol
LogP-0.36
Rot. Bonds3

About (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate

(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate (PubChem CID 62816374) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Name(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate
PubChem CID62816374
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate
SMILESNc1ccc(=O)n(CC(=O)OC2CCCCNC2=O)c1
InChIInChI=1S/C13H17N3O4/c14-9-4-5-11(17)16(7-9)8-12(18)20-10-3-1-2-6-15-13(10)19/h4-5,7,10H,1-3,6,8,14H2,(H,15,19)
InChIKeyYBSJAVBLFWRGDD-UHFFFAOYSA-N
XLogP-0.36
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate?
The IUPAC name of (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate (CID 62816374) is (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate is Nc1ccc(=O)n(CC(=O)OC2CCCCNC2=O)c1.
What is the InChIKey of (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate?
The InChIKey is YBSJAVBLFWRGDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c14-9-4-5-11(17)16(7-9)8-12(18)20-10-3-1-2-6-15-13(10)19/h4-5,7,10H,1-3,6,8,14H2,(H,15,19).
What are the key properties of (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate?
(2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate has a molecular weight of 279.30 g/mol, XLogP of -0.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxoazepan-3-yl) 2-(5-amino-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 62816374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).