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

C17H17F4NO2 — CID 5327780

IUPAC(3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C17H17F4NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-10,14H,2-4H2,1H3,(H,22,23)/b8-7+/t14-,16-/m0/s1
InChIKeyVUOSBBZWOPIIAE-MNJDHSKXSA-N
MW343.32 g/mol
LogP4.30
Rot. Bonds3

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

(3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327780) has the molecular formula C17H17F4NO2 and a molecular weight of 343.32 g/mol. Its IUPAC name is (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327780
Molecular FormulaC17H17F4NO2
Molecular Weight343.32 g/mol
Exact Mass343.12
IUPAC Name(3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESCC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O
InChIInChI=1S/C17H17F4NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-10,14H,2-4H2,1H3,(H,22,23)/b8-7+/t14-,16-/m0/s1
InChIKeyVUOSBBZWOPIIAE-MNJDHSKXSA-N
XLogP4.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 54.30
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 (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327780) is (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is CC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(F)ccc2NC1=O.
What is the InChIKey of (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is VUOSBBZWOPIIAE-MNJDHSKXSA-N. The full InChI is InChI=1S/C17H17F4NO2/c1-2-14-15(23)22-13-6-5-11(18)9-12(13)16(24-14,17(19,20)21)8-7-10-3-4-10/h5-10,14H,2-4H2,1H3,(H,22,23)/b8-7+/t14-,16-/m0/s1.
What are the key properties of (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 343.32 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(E)-2-cyclopropylethenyl]-3-ethyl-7-fluoro-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).