[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate

C23H17BrN2O5 — CID 27726660

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H17BrN2O5/c1-13-17(6-7-18(25-13)14-3-2-4-16(24)9-14)23(29)31-11-20(27)15-5-8-21-19(10-15)26-22(28)12-30-21/h2-10H,11-12H2,1H3,(H,26,28)
InChIKeyRAVYUGHOOIEAFL-UHFFFAOYSA-N
MW481.30 g/mol
LogP4.19
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate (PubChem CID 27726660) has the molecular formula C23H17BrN2O5 and a molecular weight of 481.30 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
PubChem CID27726660
Molecular FormulaC23H17BrN2O5
Molecular Weight481.30 g/mol
Exact Mass480.03
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate
SMILESCc1nc(-c2cccc(Br)c2)ccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C23H17BrN2O5/c1-13-17(6-7-18(25-13)14-3-2-4-16(24)9-14)23(29)31-11-20(27)15-5-8-21-19(10-15)26-22(28)12-30-21/h2-10H,11-12H2,1H3,(H,26,28)
InChIKeyRAVYUGHOOIEAFL-UHFFFAOYSA-N
XLogP4.19
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617729
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 41147050
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] thiophene-2-carboxylate
CID 2346452
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-ethylindole-3-carboxylate
CID 24523001
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[2-(2-methoxyethylamino)-2-oxoethyl]sulfanylbenzoate
CID 55308750
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688281
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-phenylphenyl)acetate
CID 23934910
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490841

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate (CID 27726660) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate is Cc1nc(-c2cccc(Br)c2)ccc1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
The InChIKey is RAVYUGHOOIEAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O5/c1-13-17(6-7-18(25-13)14-3-2-4-16(24)9-14)23(29)31-11-20(27)15-5-8-21-19(10-15)26-22(28)12-30-21/h2-10H,11-12H2,1H3,(H,26,28).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate has a molecular weight of 481.30 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 6-(3-bromophenyl)-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 27726660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).