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

C17H19F4N3O6 — CID 11582939

IUPACN-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC(O)(C(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2O[C@@H]1CCO
InChIInChI=1S/C17H19F4N3O6/c1-16(29,14(27)22-7-17(19,20)21)15(28)24-12-11(4-5-25)30-10-3-2-8(18)6-9(10)23-13(12)26/h2-3,6,11-12,25,29H,4-5,7H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t11-,12+,16?/m1/s1
InChIKeyLKLCABWLCNYKKN-WWMUWCCSSA-N
MW437.35 g/mol
LogP-0.18
Rot. Bonds6

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

N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide (PubChem CID 11582939) has the molecular formula C17H19F4N3O6 and a molecular weight of 437.35 g/mol. Its IUPAC name is N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide.

Molecular Properties

Compound NameN-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
PubChem CID11582939
Molecular FormulaC17H19F4N3O6
Molecular Weight437.35 g/mol
Exact Mass437.12
IUPAC NameN-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide
SMILESCC(O)(C(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2O[C@@H]1CCO
InChIInChI=1S/C17H19F4N3O6/c1-16(29,14(27)22-7-17(19,20)21)15(28)24-12-11(4-5-25)30-10-3-2-8(18)6-9(10)23-13(12)26/h2-3,6,11-12,25,29H,4-5,7H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t11-,12+,16?/m1/s1
InChIKeyLKLCABWLCNYKKN-WWMUWCCSSA-N
XLogP-0.18
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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 N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
The IUPAC name of N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide (CID 11582939) is N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide.
What is the SMILES notation for N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
The canonical SMILES for N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide is CC(O)(C(=O)NCC(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2O[C@@H]1CCO.
What is the InChIKey of N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
The InChIKey is LKLCABWLCNYKKN-WWMUWCCSSA-N. The full InChI is InChI=1S/C17H19F4N3O6/c1-16(29,14(27)22-7-17(19,20)21)15(28)24-12-11(4-5-25)30-10-3-2-8(18)6-9(10)23-13(12)26/h2-3,6,11-12,25,29H,4-5,7H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t11-,12+,16?/m1/s1.
What are the key properties of N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide?
N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide has a molecular weight of 437.35 g/mol, XLogP of -0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2-hydroxy-2-methyl-N'-(2,2,2-trifluoroethyl)propanediamide is sourced from PubChem (CID 11582939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).