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

C15H13ClF3NO2 — CID 5327776

IUPAC7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H13ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-7,9H,1-2,8H2,(H,20,21)/b6-5+
InChIKeyRIFHBKAORDJJNW-AATRIKPKSA-N
MW331.72 g/mol
LogP4.03
Rot. Bonds2

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

7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (PubChem CID 5327776) has the molecular formula C15H13ClF3NO2 and a molecular weight of 331.72 g/mol. Its IUPAC name is 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.

Molecular Properties

Compound Name7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
PubChem CID5327776
Molecular FormulaC15H13ClF3NO2
Molecular Weight331.72 g/mol
Exact Mass331.06
IUPAC Name7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
SMILESO=C1COC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1
InChIInChI=1S/C15H13ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-7,9H,1-2,8H2,(H,20,21)/b6-5+
InChIKeyRIFHBKAORDJJNW-AATRIKPKSA-N
XLogP4.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 54.03
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 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The IUPAC name of 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one (CID 5327776) is 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one.
What is the SMILES notation for 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The canonical SMILES for 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is O=C1COC(/C=C/C2CC2)(C(F)(F)F)c2cc(Cl)ccc2N1.
What is the InChIKey of 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
The InChIKey is RIFHBKAORDJJNW-AATRIKPKSA-N. The full InChI is InChI=1S/C15H13ClF3NO2/c16-10-3-4-12-11(7-10)14(15(17,18)19,6-5-9-1-2-9)22-8-13(21)20-12/h3-7,9H,1-2,8H2,(H,20,21)/b6-5+.
What are the key properties of 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one?
7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one has a molecular weight of 331.72 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one is sourced from PubChem (CID 5327776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).