spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide

C13H13N3O3 — CID 69207498

IUPACspiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
SMILESNC(=O)C1=CCN2CC=COC3(C=COC=C3)C2=N1
InChIInChI=1S/C13H13N3O3/c14-11(17)10-2-6-16-5-1-7-19-13(12(16)15-10)3-8-18-9-4-13/h1-4,7-9H,5-6H2,(H2,14,17)
InChIKeyYCMLLUDHVGPMLT-UHFFFAOYSA-N
MW259.27 g/mol
LogP0.41
Rot. Bonds1

About spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide

spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide (PubChem CID 69207498) has the molecular formula C13H13N3O3 and a molecular weight of 259.27 g/mol. Its IUPAC name is spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide.

Molecular Properties

Compound Namespiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
PubChem CID69207498
Molecular FormulaC13H13N3O3
Molecular Weight259.27 g/mol
Exact Mass259.10
IUPAC Namespiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide
SMILESNC(=O)C1=CCN2CC=COC3(C=COC=C3)C2=N1
InChIInChI=1S/C13H13N3O3/c14-11(17)10-2-6-16-5-1-7-19-13(12(16)15-10)3-8-18-9-4-13/h1-4,7-9H,5-6H2,(H2,14,17)
InChIKeyYCMLLUDHVGPMLT-UHFFFAOYSA-N
XLogP0.41
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The IUPAC name of spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide (CID 69207498) is spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide.
What is the SMILES notation for spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The canonical SMILES for spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide is NC(=O)C1=CCN2CC=COC3(C=COC=C3)C2=N1.
What is the InChIKey of spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
The InChIKey is YCMLLUDHVGPMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c14-11(17)10-2-6-16-5-1-7-19-13(12(16)15-10)3-8-18-9-4-13/h1-4,7-9H,5-6H2,(H2,14,17).
What are the key properties of spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide?
spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide has a molecular weight of 259.27 g/mol, XLogP of 0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,6-dihydropyrimido[2,1-c][1,4]oxazepine-10,4'-pyran]-2-carboxamide is sourced from PubChem (CID 69207498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).