methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

C13H19N3O5 — CID 155937116

IUPACmethyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCC[C@H]1COC[C@@H](NC)c2nc(C(=O)OC)c(O)c(=O)n21
InChIInChI=1S/C13H19N3O5/c1-4-7-5-21-6-8(14-2)11-15-9(13(19)20-3)10(17)12(18)16(7)11/h7-8,14,17H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyDRVQUTIUFRIAFY-JGVFFNPUSA-N
MW297.31 g/mol
LogP-0.02
Rot. Bonds3

About methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (PubChem CID 155937116) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
PubChem CID155937116
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Namemethyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCC[C@H]1COC[C@@H](NC)c2nc(C(=O)OC)c(O)c(=O)n21
InChIInChI=1S/C13H19N3O5/c1-4-7-5-21-6-8(14-2)11-15-9(13(19)20-3)10(17)12(18)16(7)11/h7-8,14,17H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyDRVQUTIUFRIAFY-JGVFFNPUSA-N
XLogP-0.02
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The IUPAC name of methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (CID 155937116) is methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The canonical SMILES for methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is CC[C@H]1COC[C@@H](NC)c2nc(C(=O)OC)c(O)c(=O)n21.
What is the InChIKey of methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The InChIKey is DRVQUTIUFRIAFY-JGVFFNPUSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-4-7-5-21-6-8(14-2)11-15-9(13(19)20-3)10(17)12(18)16(7)11/h7-8,14,17H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate has a molecular weight of 297.31 g/mol, XLogP of -0.02, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,10S)-6-ethyl-3-hydroxy-10-(methylamino)-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 155937116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).