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

C11H11ClFNO2 — CID 121215418

IUPAC2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CCl)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C11H11ClFNO2/c12-6-11(15)14-3-4-16-10-2-1-9(13)5-8(10)7-14/h1-2,5H,3-4,6-7H2
InChIKeyPSKOENAQZOLKAR-UHFFFAOYSA-N
MW243.66 g/mol
LogP1.79
Rot. Bonds1

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

2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (PubChem CID 121215418) has the molecular formula C11H11ClFNO2 and a molecular weight of 243.66 g/mol. Its IUPAC name is 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
PubChem CID121215418
Molecular FormulaC11H11ClFNO2
Molecular Weight243.66 g/mol
Exact Mass243.05
IUPAC Name2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
SMILESO=C(CCl)N1CCOc2ccc(F)cc2C1
InChIInChI=1S/C11H11ClFNO2/c12-6-11(15)14-3-4-16-10-2-1-9(13)5-8(10)7-14/h1-2,5H,3-4,6-7H2
InChIKeyPSKOENAQZOLKAR-UHFFFAOYSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 129495142
N-[(2R)-butan-2-yl]-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxamide
CID 129349492
3-chloro-1-(7-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 121203486
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571
N-[4-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)phenyl]-N-methylprop-2-enamide
CID 166413474
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
2-chloro-1-(6-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 166431911
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
2-chloro-1-[5-(4-chlorophenyl)-7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 22759980
3,3,3-trifluoro-1-(7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 166236260
1-(7-bromo-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(methylamino)ethanone
CID 122238839

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The IUPAC name of 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone (CID 121215418) is 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The canonical SMILES for 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is O=C(CCl)N1CCOc2ccc(F)cc2C1.
What is the InChIKey of 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
The InChIKey is PSKOENAQZOLKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO2/c12-6-11(15)14-3-4-16-10-2-1-9(13)5-8(10)7-14/h1-2,5H,3-4,6-7H2.
What are the key properties of 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone?
2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone has a molecular weight of 243.66 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone is sourced from PubChem (CID 121215418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).