(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

C16H12F5NO2 — CID 5327781

IUPAC(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C16H12F5NO2/c1-8-14(23)22-11-5-4-10(17)13(18)12(11)15(24-8,16(19,20)21)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3,(H,22,23)/t8-,15-/m0/s1
InChIKeyBODHTLJYAHHWBX-AYVTZFPOSA-N
MW345.27 g/mol
LogP3.49
Rot. Bonds

About (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one

(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327781) has the molecular formula C16H12F5NO2 and a molecular weight of 345.27 g/mol. Its IUPAC name is (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327781
Molecular FormulaC16H12F5NO2
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESC[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O
InChIInChI=1S/C16H12F5NO2/c1-8-14(23)22-11-5-4-10(17)13(18)12(11)15(24-8,16(19,20)21)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3,(H,22,23)/t8-,15-/m0/s1
InChIKeyBODHTLJYAHHWBX-AYVTZFPOSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-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)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327781) is (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is C[C@@H]1O[C@](C#CC2CC2)(C(F)(F)F)c2c(ccc(F)c2F)NC1=O.
What is the InChIKey of (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is BODHTLJYAHHWBX-AYVTZFPOSA-N. The full InChI is InChI=1S/C16H12F5NO2/c1-8-14(23)22-11-5-4-10(17)13(18)12(11)15(24-8,16(19,20)21)7-6-9-2-3-9/h4-5,8-9H,2-3H2,1H3,(H,22,23)/t8-,15-/m0/s1.
What are the key properties of (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
(3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 345.27 g/mol, XLogP of 3.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-(2-cyclopropylethynyl)-6,7-difluoro-3-methyl-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).