[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H15N3O6 — CID 8782564

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H15N3O6/c1-12-19(14(9-22)20(30-12)24-6-2-3-7-24)21(27)29-10-16(25)13-4-5-17-15(8-13)23-18(26)11-28-17/h2-8H,10-11H2,1H3,(H,23,26)
InChIKeySWBVQILPTQUVFA-UHFFFAOYSA-N
MW405.37 g/mol
LogP2.62
Rot. Bonds5

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782564) has the molecular formula C21H15N3O6 and a molecular weight of 405.37 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782564
Molecular FormulaC21H15N3O6
Molecular Weight405.37 g/mol
Exact Mass405.10
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C21H15N3O6/c1-12-19(14(9-22)20(30-12)24-6-2-3-7-24)21(27)29-10-16(25)13-4-5-17-15(8-13)23-18(26)11-28-17/h2-8H,10-11H2,1H3,(H,23,26)
InChIKeySWBVQILPTQUVFA-UHFFFAOYSA-N
XLogP2.62
TPSA123.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782601
[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] 3-methyl-1-benzothiophene-2-carboxylate
CID 8666150
[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-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 30688281
ethyl 6-methyl-4-oxo-3-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]furo[2,3-d]pyrimidine-5-carboxylate
CID 9381188
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782564) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=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] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is SWBVQILPTQUVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O6/c1-12-19(14(9-22)20(30-12)24-6-2-3-7-24)21(27)29-10-16(25)13-4-5-17-15(8-13)23-18(26)11-28-17/h2-8H,10-11H2,1H3,(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 405.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).