1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone

C16H14FNO2 — CID 116550173

IUPAC1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)C1CNc2ccccc2O1
InChIInChI=1S/C16H14FNO2/c17-12-5-3-4-11(8-12)9-14(19)16-10-18-13-6-1-2-7-15(13)20-16/h1-8,16,18H,9-10H2
InChIKeyNSBGFJTWCHUTGL-UHFFFAOYSA-N
MW271.29 g/mol
LogP2.81
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone

1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone (PubChem CID 116550173) has the molecular formula C16H14FNO2 and a molecular weight of 271.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone
PubChem CID116550173
Molecular FormulaC16H14FNO2
Molecular Weight271.29 g/mol
Exact Mass271.10
IUPAC Name1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)C1CNc2ccccc2O1
InChIInChI=1S/C16H14FNO2/c17-12-5-3-4-11(8-12)9-14(19)16-10-18-13-6-1-2-7-15(13)20-16/h1-8,16,18H,9-10H2
InChIKeyNSBGFJTWCHUTGL-UHFFFAOYSA-N
XLogP2.81
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43123311
1-(2,3-dihydro-1H-indol-3-yl)-2-(3-fluorophenyl)ethanone
CID 116594496
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-4-phenylbutan-1-one
CID 116550220
methyl (2R)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 2090947
2-(2-amino-3-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550378
2-(3-fluorophenyl)-1-(5-methyloxolan-2-yl)ethanone
CID 81330350
2-(5-bromo-2-pyridinyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)ethanone
CID 116550365
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
N-(2-hydroxyethyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 43242556
(3R)-N-[(3-fluorophenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9094456
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 62811648
N-(3-amino-3-oxopropyl)-N-benzyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
CID 113224406

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone (CID 116550173) is 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)C1CNc2ccccc2O1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone?
The InChIKey is NSBGFJTWCHUTGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FNO2/c17-12-5-3-4-11(8-12)9-14(19)16-10-18-13-6-1-2-7-15(13)20-16/h1-8,16,18H,9-10H2.
What are the key properties of 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone?
1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone has a molecular weight of 271.29 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,4-benzoxazin-2-yl)-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 116550173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).