spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid

C13H18N2O4 — CID 162262966

IUPACspiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid
SMILESO=C(O)C1=CCN2CCOCC3(CCOCC3)C2=N1
InChIInChI=1S/C13H18N2O4/c16-11(17)10-1-4-15-5-8-19-9-13(12(15)14-10)2-6-18-7-3-13/h1H,2-9H2,(H,16,17)
InChIKeyZZMSUBVJQSWVLU-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.50
Rot. Bonds1

About spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid

spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid (PubChem CID 162262966) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid.

Molecular Properties

Compound Namespiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid
PubChem CID162262966
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namespiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid
SMILESO=C(O)C1=CCN2CCOCC3(CCOCC3)C2=N1
InChIInChI=1S/C13H18N2O4/c16-11(17)10-1-4-15-5-8-19-9-13(12(15)14-10)2-6-18-7-3-13/h1H,2-9H2,(H,16,17)
InChIKeyZZMSUBVJQSWVLU-UHFFFAOYSA-N
XLogP0.50
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid?
The IUPAC name of spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid (CID 162262966) is spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid.
What is the SMILES notation for spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid?
The canonical SMILES for spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid is O=C(O)C1=CCN2CCOCC3(CCOCC3)C2=N1.
What is the InChIKey of spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid?
The InChIKey is ZZMSUBVJQSWVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c16-11(17)10-1-4-15-5-8-19-9-13(12(15)14-10)2-6-18-7-3-13/h1H,2-9H2,(H,16,17).
What are the key properties of spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid?
spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.50, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,6,7,9-tetrahydropyrimido[1,2-d][1,4]oxazepine-10,4'-oxane]-2-carboxylic acid is sourced from PubChem (CID 162262966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).