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

C16H15ClF3NO2 — CID 5327777

IUPAC(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C16H15ClF3NO2/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-/m0/s1
InChIKeyUZQLDBWLAOCBOO-YMWZRXTESA-N
MW345.75 g/mol
LogP4.42
Rot. Bonds2

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

(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327777) has the molecular formula C16H15ClF3NO2 and a molecular weight of 345.75 g/mol. Its IUPAC name is (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327777
Molecular FormulaC16H15ClF3NO2
Molecular Weight345.75 g/mol
Exact Mass345.07
IUPAC Name(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O
InChIInChI=1S/C16H15ClF3NO2/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-/m0/s1
InChIKeyUZQLDBWLAOCBOO-YMWZRXTESA-N
XLogP4.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327777) is (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is C[C@@H]1O[C@](/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2NC1=O.
What is the InChIKey of (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is UZQLDBWLAOCBOO-YMWZRXTESA-N. The full InChI is InChI=1S/C16H15ClF3NO2/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-/m0/s1.
What are the key properties of (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 345.75 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-7-chloro-5-[(E)-2-cyclopropylethenyl]-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).