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

C12H15BrN2O5 — CID 89084981

IUPACmethyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCC[C@H]1COCC(Br)c2nc(C(=O)OC)c(O)c(=O)n21
InChIInChI=1S/C12H15BrN2O5/c1-3-6-4-20-5-7(13)10-14-8(12(18)19-2)9(16)11(17)15(6)10/h6-7,16H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyDEFVVDAAHXQKRF-PKPIPKONSA-N
MW347.17 g/mol
LogP1.15
Rot. Bonds2

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

methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (PubChem CID 89084981) has the molecular formula C12H15BrN2O5 and a molecular weight of 347.17 g/mol. Its IUPAC name is methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
PubChem CID89084981
Molecular FormulaC12H15BrN2O5
Molecular Weight347.17 g/mol
Exact Mass346.02
IUPAC Namemethyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCC[C@H]1COCC(Br)c2nc(C(=O)OC)c(O)c(=O)n21
InChIInChI=1S/C12H15BrN2O5/c1-3-6-4-20-5-7(13)10-14-8(12(18)19-2)9(16)11(17)15(6)10/h6-7,16H,3-5H2,1-2H3/t6-,7?/m0/s1
InChIKeyDEFVVDAAHXQKRF-PKPIPKONSA-N
XLogP1.15
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (6S)-10-bromo-6-ethyl-3-hydroxy-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)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The IUPAC name of methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (CID 89084981) is methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The canonical SMILES for methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is CC[C@H]1COCC(Br)c2nc(C(=O)OC)c(O)c(=O)n21.
What is the InChIKey of methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The InChIKey is DEFVVDAAHXQKRF-PKPIPKONSA-N. The full InChI is InChI=1S/C12H15BrN2O5/c1-3-6-4-20-5-7(13)10-14-8(12(18)19-2)9(16)11(17)15(6)10/h6-7,16H,3-5H2,1-2H3/t6-,7?/m0/s1.
What are the key properties of methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate has a molecular weight of 347.17 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-10-bromo-6-ethyl-3-hydroxy-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 89084981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).