dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

C18H21BrN2O6 — CID 168632871

IUPACdimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCOCC3)c(Br)c2)COC1
InChIInChI=1S/C18H21BrN2O6/c1-24-17(22)13-10-27-11-21(16(13)18(23)25-2)12-3-4-15(14(19)9-12)20-5-7-26-8-6-20/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyNDCQKKYROJOZRF-UHFFFAOYSA-N
MW441.28 g/mol
LogP1.68
Rot. Bonds4

About dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate

dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (PubChem CID 168632871) has the molecular formula C18H21BrN2O6 and a molecular weight of 441.28 g/mol. Its IUPAC name is dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
PubChem CID168632871
Molecular FormulaC18H21BrN2O6
Molecular Weight441.28 g/mol
Exact Mass440.06
IUPAC Namedimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCOCC3)c(Br)c2)COC1
InChIInChI=1S/C18H21BrN2O6/c1-24-17(22)13-10-27-11-21(16(13)18(23)25-2)12-3-4-15(14(19)9-12)20-5-7-26-8-6-20/h3-4,9H,5-8,10-11H2,1-2H3
InChIKeyNDCQKKYROJOZRF-UHFFFAOYSA-N
XLogP1.68
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

dimethyl 3-[3-bromo-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633740
dimethyl 3-(3-chloro-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633100
dimethyl 3-(3-chloro-4-piperidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634561
dimethyl 3-[4-(4-acetylpiperazin-1-yl)-3-methylphenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633677
dimethyl 3-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168636155
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168634179
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-(4-hydroxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600765
dimethyl 3-(2-methyl-4-pyrrolidin-1-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168633036
dimethyl 3-(4-chloro-3-methoxycarbonylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631595
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate (CID 168632871) is dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(N3CCOCC3)c(Br)c2)COC1.
What is the InChIKey of dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
The InChIKey is NDCQKKYROJOZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O6/c1-24-17(22)13-10-27-11-21(16(13)18(23)25-2)12-3-4-15(14(19)9-12)20-5-7-26-8-6-20/h3-4,9H,5-8,10-11H2,1-2H3.
What are the key properties of dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate?
dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate has a molecular weight of 441.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(3-bromo-4-morpholin-4-ylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate is sourced from PubChem (CID 168632871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).