[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

C21H19FN2O8S — CID 23767148

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1
InChIInChI=1S/C21H19FN2O8S/c22-16-3-2-14(33(28,29)24-5-7-30-8-6-24)10-15(16)21(27)32-11-18(25)13-1-4-19-17(9-13)23-20(26)12-31-19/h1-4,9-10H,5-8,11-12H2,(H,23,26)
InChIKeyCCPDZOACDVLKQS-UHFFFAOYSA-N
MW478.45 g/mol
LogP1.22
Rot. Bonds6

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 23767148) has the molecular formula C21H19FN2O8S and a molecular weight of 478.45 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID23767148
Molecular FormulaC21H19FN2O8S
Molecular Weight478.45 g/mol
Exact Mass478.08
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate
SMILESO=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1
InChIInChI=1S/C21H19FN2O8S/c22-16-3-2-14(33(28,29)24-5-7-30-8-6-24)10-15(16)21(27)32-11-18(25)13-1-4-19-17(9-13)23-20(26)12-31-19/h1-4,9-10H,5-8,11-12H2,(H,23,26)
InChIKeyCCPDZOACDVLKQS-UHFFFAOYSA-N
XLogP1.22
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.45
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate (CID 23767148) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is O=C1COc2ccc(C(=O)COC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is CCPDZOACDVLKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O8S/c22-16-3-2-14(33(28,29)24-5-7-30-8-6-24)10-15(16)21(27)32-11-18(25)13-1-4-19-17(9-13)23-20(26)12-31-19/h1-4,9-10H,5-8,11-12H2,(H,23,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 478.45 g/mol, XLogP of 1.22, 6 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] 2-fluoro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 23767148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).