(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C16H15F4NO2 — CID 101111674

IUPAC(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@H]1O[C@@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C16H15F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-10H,2-3H2,1H3,(H,21,22)/b7-6+/t9-,15-/m1/s1
InChIKeyHKJDKJAZZLLONW-SODKBZIWSA-N
MW329.29 g/mol
LogP3.91
Rot. Bonds2

About (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 101111674) has the molecular formula C16H15F4NO2 and a molecular weight of 329.29 g/mol. Its IUPAC name is (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID101111674
Molecular FormulaC16H15F4NO2
Molecular Weight329.29 g/mol
Exact Mass329.10
IUPAC Name(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@H]1O[C@@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C16H15F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-10H,2-3H2,1H3,(H,21,22)/b7-6+/t9-,15-/m1/s1
InChIKeyHKJDKJAZZLLONW-SODKBZIWSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.29
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 101111674) is (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is C[C@H]1O[C@@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O.
What is the InChIKey of (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is HKJDKJAZZLLONW-SODKBZIWSA-N. The full InChI is InChI=1S/C16H15F4NO2/c1-9-14(22)21-13-5-4-11(17)8-12(13)15(23-9,16(18,19)20)7-6-10-2-3-10/h4-10H,2-3H2,1H3,(H,21,22)/b7-6+/t9-,15-/m1/s1.
What are the key properties of (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 329.29 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[(E)-2-cyclopropylethenyl]-7-fluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 101111674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).