2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide

C13H11N3O5 — CID 69408678

IUPAC2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
SMILESNC(=O)c1cc(=O)n2c(n1)C1(C=COC(O)=C1)OC=CC2
InChIInChI=1S/C13H11N3O5/c14-11(19)8-6-9(17)16-3-1-4-21-13(12(16)15-8)2-5-20-10(18)7-13/h1-2,4-7,18H,3H2,(H2,14,19)
InChIKeyVUOPSSMLFGBOJT-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.02
Rot. Bonds1

About 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide

2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide (PubChem CID 69408678) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide.

Molecular Properties

Compound Name2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
PubChem CID69408678
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
SMILESNC(=O)c1cc(=O)n2c(n1)C1(C=COC(O)=C1)OC=CC2
InChIInChI=1S/C13H11N3O5/c14-11(19)8-6-9(17)16-3-1-4-21-13(12(16)15-8)2-5-20-10(18)7-13/h1-2,4-7,18H,3H2,(H2,14,19)
InChIKeyVUOPSSMLFGBOJT-UHFFFAOYSA-N
XLogP0.02
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The IUPAC name of 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide (CID 69408678) is 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide.
What is the SMILES notation for 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The canonical SMILES for 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide is NC(=O)c1cc(=O)n2c(n1)C1(C=COC(O)=C1)OC=CC2.
What is the InChIKey of 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The InChIKey is VUOPSSMLFGBOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c14-11(19)8-6-9(17)16-3-1-4-21-13(12(16)15-8)2-5-20-10(18)7-13/h1-2,4-7,18H,3H2,(H2,14,19).
What are the key properties of 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide has a molecular weight of 289.25 g/mol, XLogP of 0.02, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide is sourced from PubChem (CID 69408678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).