[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate

C20H20N2O7 — CID 4611682

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H20N2O7/c1-11(2)18(22-19(25)16-4-3-7-27-16)20(26)29-9-14(23)12-5-6-15-13(8-12)21-17(24)10-28-15/h3-8,11,18H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyORIVFSHLCHZIPB-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.79
Rot. Bonds7

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate (PubChem CID 4611682) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
PubChem CID4611682
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate
SMILESCC(C)C(NC(=O)c1ccco1)C(=O)OCC(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H20N2O7/c1-11(2)18(22-19(25)16-4-3-7-27-16)20(26)29-9-14(23)12-5-6-15-13(8-12)21-17(24)10-28-15/h3-8,11,18H,9-10H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyORIVFSHLCHZIPB-UHFFFAOYSA-N
XLogP1.79
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 5-(furan-2-carbonylamino)-3-methylthiophene-2-carboxylate
CID 55491378
N-[4-(furan-2-carbonylamino)phenyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 55504919
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7566368
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-[(4-chlorobenzoyl)amino]-4-methylpentanoate
CID 2417931
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926827
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
N-[1-oxo-1-[4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)piperidin-1-yl]propan-2-yl]furan-2-carboxamide
CID 46953253
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2624130
1-O-ethyl 1-O'-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] cyclobutane-1,1-dicarboxylate
CID 75391719
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
(2-anilino-2-oxoethyl) (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 7565951
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate (CID 4611682) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate is CC(C)C(NC(=O)c1ccco1)C(=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] 2-(furan-2-carbonylamino)-3-methylbutanoate?
The InChIKey is ORIVFSHLCHZIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-11(2)18(22-19(25)16-4-3-7-27-16)20(26)29-9-14(23)12-5-6-15-13(8-12)21-17(24)10-28-15/h3-8,11,18H,9-10H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate has a molecular weight of 400.39 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(furan-2-carbonylamino)-3-methylbutanoate is sourced from PubChem (CID 4611682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).