ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate

C14H18N2O5 — CID 58877870

IUPACethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCOCC21CCC1
InChIInChI=1S/C14H18N2O5/c1-2-21-12(19)9-10(17)11(18)16-6-7-20-8-14(4-3-5-14)13(16)15-9/h17H,2-8H2,1H3
InChIKeyKXKREETYGBMBRI-UHFFFAOYSA-N
MW294.31 g/mol
LogP0.58
Rot. Bonds2

About ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate

ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate (PubChem CID 58877870) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate
PubChem CID58877870
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Nameethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCOCC21CCC1
InChIInChI=1S/C14H18N2O5/c1-2-21-12(19)9-10(17)11(18)16-6-7-20-8-14(4-3-5-14)13(16)15-9/h17H,2-8H2,1H3
InChIKeyKXKREETYGBMBRI-UHFFFAOYSA-N
XLogP0.58
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate (CID 58877870) is ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCOCC21CCC1.
What is the InChIKey of ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate?
The InChIKey is KXKREETYGBMBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-2-21-12(19)9-10(17)11(18)16-6-7-20-8-14(4-3-5-14)13(16)15-9/h17H,2-8H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate?
ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate has a molecular weight of 294.31 g/mol, XLogP of 0.58, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-oxospiro[7,9-dihydro-6H-pyrimido[1,2-d][1,4]oxazepine-10,1'-cyclobutane]-2-carboxylate is sourced from PubChem (CID 58877870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).