3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid

C11H14N2O4 — CID 140506413

IUPAC3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2n(c1=O)CCCOC2
InChIInChI=1S/C11H14N2O4/c1-2-7-9(11(15)16)12-8-6-17-5-3-4-13(8)10(7)14/h2-6H2,1H3,(H,15,16)
InChIKeyNVJDVYRMPUWIBN-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.42
Rot. Bonds2

About 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid

3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid (PubChem CID 140506413) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
PubChem CID140506413
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
SMILESCCc1c(C(=O)O)nc2n(c1=O)CCCOC2
InChIInChI=1S/C11H14N2O4/c1-2-7-9(11(15)16)12-8-6-17-5-3-4-13(8)10(7)14/h2-6H2,1H3,(H,15,16)
InChIKeyNVJDVYRMPUWIBN-UHFFFAOYSA-N
XLogP0.42
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid with MolForge

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Related Compounds

Ethyl 2-[1-(2-ethoxy-2-oxoethyl)-5-ethyl-2-methyl-6-oxopyrimidin-4-yl]acetate
CID 4994257
Methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 91070308
Methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 91152388

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
The IUPAC name of 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid (CID 140506413) is 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
The canonical SMILES for 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid is CCc1c(C(=O)O)nc2n(c1=O)CCCOC2.
What is the InChIKey of 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
The InChIKey is NVJDVYRMPUWIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-2-7-9(11(15)16)12-8-6-17-5-3-4-13(8)10(7)14/h2-6H2,1H3,(H,15,16).
What are the key properties of 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid?
3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid has a molecular weight of 238.24 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid is sourced from PubChem (CID 140506413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).