[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

C19H17FN2O5 — CID 8002847

IUPAC[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)CCOc2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O5/c20-13-5-7-14(8-6-13)21-17(23)12-27-19(25)11-22-15-3-1-2-4-16(15)26-10-9-18(22)24/h1-8H,9-12H2,(H,21,23)
InChIKeySNBGIHVQLQPQQY-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.12
Rot. Bonds5

About [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate

[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (PubChem CID 8002847) has the molecular formula C19H17FN2O5 and a molecular weight of 372.35 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
PubChem CID8002847
Molecular FormulaC19H17FN2O5
Molecular Weight372.35 g/mol
Exact Mass372.11
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)CCOc2ccccc21)Nc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O5/c20-13-5-7-14(8-6-13)21-17(23)12-27-19(25)11-22-15-3-1-2-4-16(15)26-10-9-18(22)24/h1-8H,9-12H2,(H,21,23)
InChIKeySNBGIHVQLQPQQY-UHFFFAOYSA-N
XLogP2.12
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate (CID 8002847) is [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is O=C(COC(=O)CN1C(=O)CCOc2ccccc21)Nc1ccc(F)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
The InChIKey is SNBGIHVQLQPQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5/c20-13-5-7-14(8-6-13)21-17(23)12-27-19(25)11-22-15-3-1-2-4-16(15)26-10-9-18(22)24/h1-8H,9-12H2,(H,21,23).
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate?
[2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate has a molecular weight of 372.35 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate is sourced from PubChem (CID 8002847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).