ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid

C38H38BBrN4O10 — CID 158326934

IUPACethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid
SMILESCCOC(=O)C1(C)Oc2ccc(/C=C/c3ccccc3)nc2NC1=O.CCOC(=O)C1(C)Oc2ccc(Br)nc2NC1=O.OB(O)/C=C/c1ccccc1
InChIInChI=1S/C19H18N2O4.C11H11BrN2O4.C8H9BO2/c1-3-24-18(23)19(2)17(22)21-16-15(25-19)12-11-14(20-16)10-9-13-7-5-4-6-8-13;1-3-17-10(16)11(2)9(15)14-8-6(18-11)4-5-7(12)13-8;10-9(11)7-6-8-4-2-1-3-5-8/h4-12H,3H2,1-2H3,(H,20,21,22);4-5H,3H2,1-2H3,(H,13,14,15);1-7,10-11H/b10-9+;;7-6+
InChIKeyGPNIJNQDPRFAKK-PTWMFIMPSA-N
MW801.46 g/mol
LogP5.11
Rot. Bonds8

About ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid

ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid (PubChem CID 158326934) has the molecular formula C38H38BBrN4O10 and a molecular weight of 801.46 g/mol. Its IUPAC name is ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid.

Molecular Properties

Compound Nameethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid
PubChem CID158326934
Molecular FormulaC38H38BBrN4O10
Molecular Weight801.46 g/mol
Exact Mass800.19
IUPAC Nameethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid
SMILESCCOC(=O)C1(C)Oc2ccc(/C=C/c3ccccc3)nc2NC1=O.CCOC(=O)C1(C)Oc2ccc(Br)nc2NC1=O.OB(O)/C=C/c1ccccc1
InChIInChI=1S/C19H18N2O4.C11H11BrN2O4.C8H9BO2/c1-3-24-18(23)19(2)17(22)21-16-15(25-19)12-11-14(20-16)10-9-13-7-5-4-6-8-13;1-3-17-10(16)11(2)9(15)14-8-6(18-11)4-5-7(12)13-8;10-9(11)7-6-8-4-2-1-3-5-8/h4-12H,3H2,1-2H3,(H,20,21,22);4-5H,3H2,1-2H3,(H,13,14,15);1-7,10-11H/b10-9+;;7-6+
InChIKeyGPNIJNQDPRFAKK-PTWMFIMPSA-N
XLogP5.11
TPSA195.50 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.46
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

2-amino-2-methyl-6-(2-phenylethenyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 123357310
ethyl acetate;stilbene
CID 159556390
ethyl 7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 43811078
ethyl 7-(benzenesulfonamido)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 91938313
ethyl carbamate;stilbene
CID 175156091
ethyl 5-methyl-2,4-dioxo-3-phenyl-1,3-oxazolidine-5-carboxylate
CID 20530498
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10869676
methane;[(E)-2-phenylethenyl]boronic acid
CID 161139554
ethyl 2-[5-methyl-2-[(E)-2-phenylethenyl]-1,3-oxazol-4-yl]acetate
CID 102525602
ethyl 2-[4-[(E)-2-phenylethenyl]phenyl]acetate
CID 142533031
6-bromospiro[4H-pyrido[3,2-b][1,4]oxazine-2,1'-cyclobutane]-3-one
CID 167003441
ethyl 3-hydroxy-2-methylchromene-2-carboxylate
CID 151498146

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid?
The IUPAC name of ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid (CID 158326934) is ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid.
What is the SMILES notation for ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid?
The canonical SMILES for ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid is CCOC(=O)C1(C)Oc2ccc(/C=C/c3ccccc3)nc2NC1=O.CCOC(=O)C1(C)Oc2ccc(Br)nc2NC1=O.OB(O)/C=C/c1ccccc1.
What is the InChIKey of ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid?
The InChIKey is GPNIJNQDPRFAKK-PTWMFIMPSA-N. The full InChI is InChI=1S/C19H18N2O4.C11H11BrN2O4.C8H9BO2/c1-3-24-18(23)19(2)17(22)21-16-15(25-19)12-11-14(20-16)10-9-13-7-5-4-6-8-13;1-3-17-10(16)11(2)9(15)14-8-6(18-11)4-5-7(12)13-8;10-9(11)7-6-8-4-2-1-3-5-8/h4-12H,3H2,1-2H3,(H,20,21,22);4-5H,3H2,1-2H3,(H,13,14,15);1-7,10-11H/b10-9+;;7-6+.
What are the key properties of ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid?
ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid has a molecular weight of 801.46 g/mol, XLogP of 5.11, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-methyl-3-oxo-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;ethyl 2-methyl-3-oxo-6-[(E)-2-phenylethenyl]-4H-pyrido[3,2-b][1,4]oxazine-2-carboxylate;[(E)-2-phenylethenyl]boronic acid is sourced from PubChem (CID 158326934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).