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

C13H11N3O5 — CID 87816588

IUPACN-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
SMILESO=C(NO)c1cc(=O)n2c(n1)C1(C=COC=C1)OC=CC2
InChIInChI=1S/C13H11N3O5/c17-10-8-9(11(18)15-19)14-12-13(2-6-20-7-3-13)21-5-1-4-16(10)12/h1-3,5-8,19H,4H2,(H,15,18)
InChIKeyCNLWXWXRQASBBR-UHFFFAOYSA-N
MW289.25 g/mol
LogP0.16
Rot. Bonds1

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

N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide (PubChem CID 87816588) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
PubChem CID87816588
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC NameN-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
SMILESO=C(NO)c1cc(=O)n2c(n1)C1(C=COC=C1)OC=CC2
InChIInChI=1S/C13H11N3O5/c17-10-8-9(11(18)15-19)14-12-13(2-6-20-7-3-13)21-5-1-4-16(10)12/h1-3,5-8,19H,4H2,(H,15,18)
InChIKeyCNLWXWXRQASBBR-UHFFFAOYSA-N
XLogP0.16
TPSA102.68 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 ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The IUPAC name of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide (CID 87816588) is N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide.
What is the SMILES notation for N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The canonical SMILES for N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide is O=C(NO)c1cc(=O)n2c(n1)C1(C=COC=C1)OC=CC2.
What is the InChIKey of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The InChIKey is CNLWXWXRQASBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c17-10-8-9(11(18)15-19)14-12-13(2-6-20-7-3-13)21-5-1-4-16(10)12/h1-3,5-8,19H,4H2,(H,15,18).
What are the key properties of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
N-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 0.16, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide is sourced from PubChem (CID 87816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).