(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

C16H13BrFNO2 — CID 61150253

IUPAC(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc(F)cc1Br)N1CCOc2ccccc2C1
InChIInChI=1S/C16H13BrFNO2/c17-14-9-12(18)5-6-13(14)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10H2
InChIKeyXTKWWKLNCGOWCP-UHFFFAOYSA-N
MW350.19 g/mol
LogP3.62
Rot. Bonds1

About (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone

(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (PubChem CID 61150253) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
PubChem CID61150253
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
SMILESO=C(c1ccc(F)cc1Br)N1CCOc2ccccc2C1
InChIInChI=1S/C16H13BrFNO2/c17-14-9-12(18)5-6-13(14)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10H2
InChIKeyXTKWWKLNCGOWCP-UHFFFAOYSA-N
XLogP3.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-4-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 103764332
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-hydroxyphenyl)methanone
CID 104929654
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
CID 110870583
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770
(5-chloro-2-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150401
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
(4-amino-2-chlorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61220289
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 115750774
(7-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-(2-pyridin-2-ylphenyl)methanone
CID 71476571
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
(4-amino-3-pyridinyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 81241112

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone (CID 61150253) is (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is O=C(c1ccc(F)cc1Br)N1CCOc2ccccc2C1.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
The InChIKey is XTKWWKLNCGOWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-14-9-12(18)5-6-13(14)16(20)19-7-8-21-15-4-2-1-3-11(15)10-19/h1-6,9H,7-8,10H2.
What are the key properties of (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone?
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone has a molecular weight of 350.19 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone is sourced from PubChem (CID 61150253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).