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

C19H21F6N3O5 — CID 11525943

IUPACN-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2O[C@@H]1CCO
InChIInChI=1S/C19H21F6N3O5/c1-17(2,15(31)26-8-18(21,22)19(23,24)25)16(32)28-13-12(5-6-29)33-11-4-3-9(20)7-10(11)27-14(13)30/h3-4,7,12-13,29H,5-6,8H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t12-,13+/m1/s1
InChIKeyWHXDKLOZGFLNIS-OLZOCXBDSA-N
MW485.38 g/mol
LogP1.73
Rot. Bonds7

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

N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (PubChem CID 11525943) has the molecular formula C19H21F6N3O5 and a molecular weight of 485.38 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]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide.

Molecular Properties

Compound NameN-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
PubChem CID11525943
Molecular FormulaC19H21F6N3O5
Molecular Weight485.38 g/mol
Exact Mass485.14
IUPAC NameN-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide
SMILESCC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2cc(F)ccc2O[C@@H]1CCO
InChIInChI=1S/C19H21F6N3O5/c1-17(2,15(31)26-8-18(21,22)19(23,24)25)16(32)28-13-12(5-6-29)33-11-4-3-9(20)7-10(11)27-14(13)30/h3-4,7,12-13,29H,5-6,8H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t12-,13+/m1/s1
InChIKeyWHXDKLOZGFLNIS-OLZOCXBDSA-N
XLogP1.73
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.38
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The IUPAC name of N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide (CID 11525943) is N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)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]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The canonical SMILES for N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is CC(C)(C(=O)NCC(F)(F)C(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]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
The InChIKey is WHXDKLOZGFLNIS-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21F6N3O5/c1-17(2,15(31)26-8-18(21,22)19(23,24)25)16(32)28-13-12(5-6-29)33-11-4-3-9(20)7-10(11)27-14(13)30/h3-4,7,12-13,29H,5-6,8H2,1-2H3,(H,26,31)(H,27,30)(H,28,32)/t12-,13+/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]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide?
N-[(2R,3S)-7-fluoro-2-(2-hydroxyethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide has a molecular weight of 485.38 g/mol, XLogP of 1.73, 7 rotatable bonds, 4 hydrogen bond donors, and 5 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]-2,2-dimethyl-N'-(2,2,3,3,3-pentafluoropropyl)propanediamide is sourced from PubChem (CID 11525943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).