ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate

C15H20N2O6 — CID 58641478

IUPACethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCOC21CCOCC1
InChIInChI=1S/C15H20N2O6/c1-2-22-13(20)10-11(18)12(19)17-6-3-7-23-15(14(17)16-10)4-8-21-9-5-15/h18H,2-9H2,1H3
InChIKeyNADHWAQRLZYACT-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.55
Rot. Bonds2

About ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate

ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate (PubChem CID 58641478) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate
PubChem CID58641478
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nameethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCOC21CCOCC1
InChIInChI=1S/C15H20N2O6/c1-2-22-13(20)10-11(18)12(19)17-6-3-7-23-15(14(17)16-10)4-8-21-9-5-15/h18H,2-9H2,1H3
InChIKeyNADHWAQRLZYACT-UHFFFAOYSA-N
XLogP0.55
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate (CID 58641478) is ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCCOC21CCOCC1.
What is the InChIKey of ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate?
The InChIKey is NADHWAQRLZYACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-2-22-13(20)10-11(18)12(19)17-6-3-7-23-15(14(17)16-10)4-8-21-9-5-15/h18H,2-9H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate?
ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-oxospiro[7,8-dihydro-6H-pyrimido[2,1-c][1,4]oxazepine-10,4'-oxane]-2-carboxylate is sourced from PubChem (CID 58641478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).