2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

C17H14Cl2FNO2 — CID 22759980

IUPAC2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CCl)N1CCOc2ccc(F)cc2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FNO2/c18-10-16(22)21-7-8-23-15-6-5-13(20)9-14(15)17(21)11-1-3-12(19)4-2-11/h1-6,9,17H,7-8,10H2
InChIKeyFOOWTBWPEWFSQR-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.03
Rot. Bonds2

About 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone

2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (PubChem CID 22759980) has the molecular formula C17H14Cl2FNO2 and a molecular weight of 354.21 g/mol. Its IUPAC name is 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
PubChem CID22759980
Molecular FormulaC17H14Cl2FNO2
Molecular Weight354.21 g/mol
Exact Mass353.04
IUPAC Name2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
SMILESO=C(CCl)N1CCOc2ccc(F)cc2C1c1ccc(Cl)cc1
InChIInChI=1S/C17H14Cl2FNO2/c18-10-16(22)21-7-8-23-15-6-5-13(20)9-14(15)17(21)11-1-3-12(19)4-2-11/h1-6,9,17H,7-8,10H2
InChIKeyFOOWTBWPEWFSQR-UHFFFAOYSA-N
XLogP4.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The IUPAC name of 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone (CID 22759980) is 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The canonical SMILES for 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is O=C(CCl)N1CCOc2ccc(F)cc2C1c1ccc(Cl)cc1.
What is the InChIKey of 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
The InChIKey is FOOWTBWPEWFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2FNO2/c18-10-16(22)21-7-8-23-15-6-5-13(20)9-14(15)17(21)11-1-3-12(19)4-2-11/h1-6,9,17H,7-8,10H2.
What are the key properties of 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone?
2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone has a molecular weight of 354.21 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone is sourced from PubChem (CID 22759980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).