2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide

C18H21F4N3O5 — CID 142689686

IUPAC2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC[C@H]1Oc2ccc(F)cc2NC(=O)[C@H]1N(CC(F)(F)F)C(=O)C(O)(CC)C(N)=O
InChIInChI=1S/C18H21F4N3O5/c1-3-11-13(14(26)24-10-7-9(19)5-6-12(10)30-11)25(8-18(20,21)22)16(28)17(29,4-2)15(23)27/h5-7,11,13,29H,3-4,8H2,1-2H3,(H2,23,27)(H,24,26)/t11-,13+,17?/m1/s1
InChIKeyZFLBEWLCYBFEDI-HWURVSIFSA-N
MW435.37 g/mol
LogP1.32
Rot. Bonds6

About 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide

2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 142689686) has the molecular formula C18H21F4N3O5 and a molecular weight of 435.37 g/mol. Its IUPAC name is 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound Name2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide
PubChem CID142689686
Molecular FormulaC18H21F4N3O5
Molecular Weight435.37 g/mol
Exact Mass435.14
IUPAC Name2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC[C@H]1Oc2ccc(F)cc2NC(=O)[C@H]1N(CC(F)(F)F)C(=O)C(O)(CC)C(N)=O
InChIInChI=1S/C18H21F4N3O5/c1-3-11-13(14(26)24-10-7-9(19)5-6-12(10)30-11)25(8-18(20,21)22)16(28)17(29,4-2)15(23)27/h5-7,11,13,29H,3-4,8H2,1-2H3,(H2,23,27)(H,24,26)/t11-,13+,17?/m1/s1
InChIKeyZFLBEWLCYBFEDI-HWURVSIFSA-N
XLogP1.32
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide (CID 142689686) is 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide is CC[C@H]1Oc2ccc(F)cc2NC(=O)[C@H]1N(CC(F)(F)F)C(=O)C(O)(CC)C(N)=O.
What is the InChIKey of 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is ZFLBEWLCYBFEDI-HWURVSIFSA-N. The full InChI is InChI=1S/C18H21F4N3O5/c1-3-11-13(14(26)24-10-7-9(19)5-6-12(10)30-11)25(8-18(20,21)22)16(28)17(29,4-2)15(23)27/h5-7,11,13,29H,3-4,8H2,1-2H3,(H2,23,27)(H,24,26)/t11-,13+,17?/m1/s1.
What are the key properties of 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide?
2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 435.37 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N'-[(2R,3S)-2-ethyl-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-N'-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 142689686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).