methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

C13H18N2O4 — CID 91070308

IUPACmethyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCCCc1c(C(=O)OC)nc2n(c1=O)CCOCC2
InChIInChI=1S/C13H18N2O4/c1-3-4-9-11(13(17)18-2)14-10-5-7-19-8-6-15(10)12(9)16/h3-8H2,1-2H3
InChIKeyQMKGLULITHQBAC-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.56
Rot. Bonds3

About methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (PubChem CID 91070308) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
PubChem CID91070308
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namemethyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCCCc1c(C(=O)OC)nc2n(c1=O)CCOCC2
InChIInChI=1S/C13H18N2O4/c1-3-4-9-11(13(17)18-2)14-10-5-7-19-8-6-15(10)12(9)16/h3-8H2,1-2H3
InChIKeyQMKGLULITHQBAC-UHFFFAOYSA-N
XLogP0.56
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate with MolForge

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Related Compounds

Methyl 3,6,10-trimethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 90687250
Methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 91152388
3-Ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
CID 140506413

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The IUPAC name of methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (CID 91070308) is methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The canonical SMILES for methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is CCCc1c(C(=O)OC)nc2n(c1=O)CCOCC2.
What is the InChIKey of methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The InChIKey is QMKGLULITHQBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-4-9-11(13(17)18-2)14-10-5-7-19-8-6-15(10)12(9)16/h3-8H2,1-2H3.
What are the key properties of methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 91070308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).