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

C16H14FNO2 — CID 110870583

IUPAC3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCOc2ccccc2C1
InChIInChI=1S/C16H14FNO2/c17-14-6-3-5-12(10-14)16(19)18-8-9-20-15-7-2-1-4-13(15)11-18/h1-7,10H,8-9,11H2
InChIKeyHZVVTJULDSHWTG-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.86
Rot. Bonds1

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

3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone (PubChem CID 110870583) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
PubChem CID110870583
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone
SMILESO=C(c1cccc(F)c1)N1CCOc2ccccc2C1
InChIInChI=1S/C16H14FNO2/c17-14-6-3-5-12(10-14)16(19)18-8-9-20-15-7-2-1-4-13(15)11-18/h1-7,10H,8-9,11H2
InChIKeyHZVVTJULDSHWTG-UHFFFAOYSA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)benzonitrile
CID 61151051
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(4-fluoro-3-methylphenyl)methanone
CID 63213066
(2-bromo-4-fluorophenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 61150253
[3-(3-fluorophenyl)phenyl]-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 77093865
(3-bromo-4-methylphenyl)-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methanone
CID 79466189
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(5-iodothiophen-3-yl)methanone
CID 78949525
(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-fluoro-4-hydroxyphenyl)methanone
CID 104929654
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-hydroxyphenyl)methanone
CID 61149413
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(2-fluoro-4-methylphenyl)methanone
CID 79781770
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 71998751
3,5-dihydro-2H-pyrido[3,4-f][1,4]oxazepin-4-yl-(3-phenylphenyl)methanone
CID 90091575

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone?
The IUPAC name of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone (CID 110870583) is 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone.
What is the SMILES notation for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone?
The canonical SMILES for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone is O=C(c1cccc(F)c1)N1CCOc2ccccc2C1.
What is the InChIKey of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone?
The InChIKey is HZVVTJULDSHWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-14-6-3-5-12(10-14)16(19)18-8-9-20-15-7-2-1-4-13(15)11-18/h1-7,10H,8-9,11H2.
What are the key properties of 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone?
3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone has a molecular weight of 271.29 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydro-2H-1,4-benzoxazepin-4-yl-(3-fluorophenyl)methanone is sourced from PubChem (CID 110870583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).