(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

C13H14F4N2O2 — CID 21091446

IUPAC(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC[C@H]1Oc2ccc(F)cc2N(CC(F)(F)F)C(=O)[C@H]1N
InChIInChI=1S/C13H14F4N2O2/c1-2-9-11(18)12(20)19(6-13(15,16)17)8-5-7(14)3-4-10(8)21-9/h3-5,9,11H,2,6,18H2,1H3/t9-,11+/m1/s1
InChIKeyFGLNTULBRVJONW-KOLCDFICSA-N
MW306.26 g/mol
LogP2.22
Rot. Bonds2

About (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one

(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 21091446) has the molecular formula C13H14F4N2O2 and a molecular weight of 306.26 g/mol. Its IUPAC name is (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID21091446
Molecular FormulaC13H14F4N2O2
Molecular Weight306.26 g/mol
Exact Mass306.10
IUPAC Name(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCC[C@H]1Oc2ccc(F)cc2N(CC(F)(F)F)C(=O)[C@H]1N
InChIInChI=1S/C13H14F4N2O2/c1-2-9-11(18)12(20)19(6-13(15,16)17)8-5-7(14)3-4-10(8)21-9/h3-5,9,11H,2,6,18H2,1H3/t9-,11+/m1/s1
InChIKeyFGLNTULBRVJONW-KOLCDFICSA-N
XLogP2.22
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.26
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 21091446) is (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is CC[C@H]1Oc2ccc(F)cc2N(CC(F)(F)F)C(=O)[C@H]1N.
What is the InChIKey of (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is FGLNTULBRVJONW-KOLCDFICSA-N. The full InChI is InChI=1S/C13H14F4N2O2/c1-2-9-11(18)12(20)19(6-13(15,16)17)8-5-7(14)3-4-10(8)21-9/h3-5,9,11H,2,6,18H2,1H3/t9-,11+/m1/s1.
What are the key properties of (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one?
(2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 306.26 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-2-ethyl-7-fluoro-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 21091446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).