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

C16H13BrFNO2 — CID 115750774

IUPAC(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1ccc(F)cc1Br)N1CCCOc2ccccc21
InChIInChI=1S/C16H13BrFNO2/c17-13-10-11(18)6-7-12(13)16(20)19-8-3-9-21-15-5-2-1-4-14(15)19/h1-2,4-7,10H,3,8-9H2
InChIKeyJETMHLYMVKACHT-UHFFFAOYSA-N
MW350.19 g/mol
LogP4.02
Rot. Bonds1

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

(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (PubChem CID 115750774) has the molecular formula C16H13BrFNO2 and a molecular weight of 350.19 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
PubChem CID115750774
Molecular FormulaC16H13BrFNO2
Molecular Weight350.19 g/mol
Exact Mass349.01
IUPAC Name(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
SMILESO=C(c1ccc(F)cc1Br)N1CCCOc2ccccc21
InChIInChI=1S/C16H13BrFNO2/c17-13-10-11(18)6-7-12(13)16(20)19-8-3-9-21-15-5-2-1-4-14(15)19/h1-2,4-7,10H,3,8-9H2
InChIKeyJETMHLYMVKACHT-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827370
(2-amino-4-fluorophenyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 63109754
(3-bromo-2-chlorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103993170
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,4-dihydroxyphenyl)methanone
CID 103954419
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(2,5-dihydroxyphenyl)methanone
CID 107723594
(5-amino-3,4-dihydro-2H-quinolin-1-yl)-(2-bromo-4-fluorophenyl)methanone
CID 82712007
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
(3-bromo-2-pyridinyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 107519275
(5-chloro-2-iodophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone
CID 103827372
3,4-dihydro-2H-1,5-benzoxazepin-5-yl-(5-iodothiophen-3-yl)methanone
CID 112703214
(2-chloro-5-fluoro-3-pyridinyl)-(2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 103891964
methyl 4-(3,4-dihydro-2H-1,5-benzoxazepine-5-carbonyl)-2-methoxybenzoate
CID 18378569

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone (CID 115750774) is (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is O=C(c1ccc(F)cc1Br)N1CCCOc2ccccc21.
What is the InChIKey of (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
The InChIKey is JETMHLYMVKACHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO2/c17-13-10-11(18)6-7-12(13)16(20)19-8-3-9-21-15-5-2-1-4-14(15)19/h1-2,4-7,10H,3,8-9H2.
What are the key properties of (2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone?
(2-bromo-4-fluorophenyl)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone has a molecular weight of 350.19 g/mol, XLogP of 4.02, 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)-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)methanone is sourced from PubChem (CID 115750774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).