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

C12H13N3O4 — CID 91190636

IUPACN-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
SMILESO=C(NO)c1cc(=O)n2c(n1)C1(CCC1)OC=CC2
InChIInChI=1S/C12H13N3O4/c16-9-7-8(10(17)14-18)13-11-12(3-1-4-12)19-6-2-5-15(9)11/h2,6-7,18H,1,3-5H2,(H,14,17)
InChIKeyBPVSTMDVQYKWOL-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.29
Rot. Bonds1

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

N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide (PubChem CID 91190636) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
PubChem CID91190636
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC NameN-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide
SMILESO=C(NO)c1cc(=O)n2c(n1)C1(CCC1)OC=CC2
InChIInChI=1S/C12H13N3O4/c16-9-7-8(10(17)14-18)13-11-12(3-1-4-12)19-6-2-5-15(9)11/h2,6-7,18H,1,3-5H2,(H,14,17)
InChIKeyBPVSTMDVQYKWOL-UHFFFAOYSA-N
XLogP0.29
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-10,1'-cyclobutane]-2-carboxamide?
The IUPAC name of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide (CID 91190636) is N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide.
What is the SMILES notation for N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
The canonical SMILES for N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide is O=C(NO)c1cc(=O)n2c(n1)C1(CCC1)OC=CC2.
What is the InChIKey of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
The InChIKey is BPVSTMDVQYKWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-9-7-8(10(17)14-18)13-11-12(3-1-4-12)19-6-2-5-15(9)11/h2,6-7,18H,1,3-5H2,(H,14,17).
What are the key properties of N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide?
N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide has a molecular weight of 263.25 g/mol, XLogP of 0.29, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-oxospiro[6H-pyrimido[2,1-c][1,4]oxazepine-10,1'-cyclobutane]-2-carboxamide is sourced from PubChem (CID 91190636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).