methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

C12H16N2O4 — CID 91263148

IUPACmethyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESC#CC1C(=O)N2CCOCCC2NC1C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-3-8-10(12(16)17-2)13-9-4-6-18-7-5-14(9)11(8)15/h1,8-10,13H,4-7H2,2H3
InChIKeyJPECUOXTDQJCEB-UHFFFAOYSA-N
MW252.27 g/mol
LogP-1.04
Rot. Bonds1

About methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (PubChem CID 91263148) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
PubChem CID91263148
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESC#CC1C(=O)N2CCOCCC2NC1C(=O)OC
InChIInChI=1S/C12H16N2O4/c1-3-8-10(12(16)17-2)13-9-4-6-18-7-5-14(9)11(8)15/h1,8-10,13H,4-7H2,2H3
InChIKeyJPECUOXTDQJCEB-UHFFFAOYSA-N
XLogP-1.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

methyl 1-(oxane-4-carbonyl)piperidine-3-carboxylate
CID 78919120
methyl (3S)-1-(2-morpholin-4-ylethyl)piperidine-3-carboxylate
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[2-(3-methoxyphenyl)azetidin-1-yl]-(oxan-4-yl)methanone
CID 74232483
methane;methyl oxane-4-carboxylate;oxane-4-carbaldehyde
CID 158391626
methyl 4-(3,5-dioxo-2H-1,2,4-triazin-6-yl)morpholine-3-carboxylate
CID 104775327
dimethyl (1R,2S,4R,5R)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2,4-dicarboxylate
CID 98060994
methyl (2S)-5-oxo-1,4-oxazepane-2-carboxylate
CID 118253802
methyl 4-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]morpholine-3-carboxylate
CID 115670521
methyl 1-(oxan-4-ylmethyl)pyrrolidine-3-carboxylate
CID 78957764
cyclopropyl oxane-4-carboxylate
CID 23131614
methyl 2-(morpholin-4-ylmethyl)piperidine-4-carboxylate
CID 66978618
methyl 1-methyl-2,3-dioxopiperidine-4-carboxylate
CID 117273473

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The IUPAC name of methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (CID 91263148) is methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The canonical SMILES for methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is C#CC1C(=O)N2CCOCCC2NC1C(=O)OC.
What is the InChIKey of methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The InChIKey is JPECUOXTDQJCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-8-10(12(16)17-2)13-9-4-6-18-7-5-14(9)11(8)15/h1,8-10,13H,4-7H2,2H3.
What are the key properties of methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of -1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethynyl-4-oxo-1,2,3,6,7,9,10,10a-octahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 91263148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).