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

C19H20F7N3O5 — CID 88952973

IUPACN-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC[C@H]1Oc2ccc(F)cc2N(CC(F)(F)F)C(=O)C1NC(=O)C(C)(O)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20F7N3O5/c1-3-11-13(28-16(32)17(2,33)15(31)27-7-18(21,22)23)14(30)29(8-19(24,25)26)10-6-9(20)4-5-12(10)34-11/h4-6,11,13,33H,3,7-8H2,1-2H3,(H,27,31)(H,28,32)/t11-,13?,17?/m1/s1
InChIKeyGECLQDDZCSGTEJ-FFLHNBHYSA-N
MW503.37 g/mol
LogP1.81
Rot. Bonds6

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

N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 88952973) has the molecular formula C19H20F7N3O5 and a molecular weight of 503.37 g/mol. Its IUPAC name is N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound NameN-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
PubChem CID88952973
Molecular FormulaC19H20F7N3O5
Molecular Weight503.37 g/mol
Exact Mass503.13
IUPAC NameN-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC[C@H]1Oc2ccc(F)cc2N(CC(F)(F)F)C(=O)C1NC(=O)C(C)(O)C(=O)NCC(F)(F)F
InChIInChI=1S/C19H20F7N3O5/c1-3-11-13(28-16(32)17(2,33)15(31)27-7-18(21,22)23)14(30)29(8-19(24,25)26)10-6-9(20)4-5-12(10)34-11/h4-6,11,13,33H,3,7-8H2,1-2H3,(H,27,31)(H,28,32)/t11-,13?,17?/m1/s1
InChIKeyGECLQDDZCSGTEJ-FFLHNBHYSA-N
XLogP1.81
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.37
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide (CID 88952973) is N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide is CC[C@H]1Oc2ccc(F)cc2N(CC(F)(F)F)C(=O)C1NC(=O)C(C)(O)C(=O)NCC(F)(F)F.
What is the InChIKey of N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is GECLQDDZCSGTEJ-FFLHNBHYSA-N. The full InChI is InChI=1S/C19H20F7N3O5/c1-3-11-13(28-16(32)17(2,33)15(31)27-7-18(21,22)23)14(30)29(8-19(24,25)26)10-6-9(20)4-5-12(10)34-11/h4-6,11,13,33H,3,7-8H2,1-2H3,(H,27,31)(H,28,32)/t11-,13?,17?/m1/s1.
What are the key properties of N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 503.37 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-ethyl-7-fluoro-4-oxo-5-(2,2,2-trifluoroethyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 88952973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).