3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H13FN2O3 — CID 21091436

IUPAC3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNC1C(=O)Nc2cc(F)ccc2OC1CCO
InChIInChI=1S/C11H13FN2O3/c12-6-1-2-8-7(5-6)14-11(16)10(13)9(17-8)3-4-15/h1-2,5,9-10,15H,3-4,13H2,(H,14,16)
InChIKeyUVUITGQWNIJOMZ-UHFFFAOYSA-N
MW240.23 g/mol
LogP0.23
Rot. Bonds2

About 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 21091436) has the molecular formula C11H13FN2O3 and a molecular weight of 240.23 g/mol. Its IUPAC name is 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID21091436
Molecular FormulaC11H13FN2O3
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESNC1C(=O)Nc2cc(F)ccc2OC1CCO
InChIInChI=1S/C11H13FN2O3/c12-6-1-2-8-7(5-6)14-11(16)10(13)9(17-8)3-4-15/h1-2,5,9-10,15H,3-4,13H2,(H,14,16)
InChIKeyUVUITGQWNIJOMZ-UHFFFAOYSA-N
XLogP0.23
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 21091436) is 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is NC1C(=O)Nc2cc(F)ccc2OC1CCO.
What is the InChIKey of 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is UVUITGQWNIJOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3/c12-6-1-2-8-7(5-6)14-11(16)10(13)9(17-8)3-4-15/h1-2,5,9-10,15H,3-4,13H2,(H,14,16).
What are the key properties of 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 240.23 g/mol, XLogP of 0.23, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-fluoro-2-(2-hydroxyethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 21091436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).