6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C11H12FNO2 — CID 145225487

IUPAC6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(F)c2c(c1)OCC(C)C(=O)N2
InChIInChI=1S/C11H12FNO2/c1-6-3-8(12)10-9(4-6)15-5-7(2)11(14)13-10/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeyGTAIEYFYXZEIQJ-UHFFFAOYSA-N
MW209.22 g/mol
LogP2.10
Rot. Bonds

About 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one

6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 145225487) has the molecular formula C11H12FNO2 and a molecular weight of 209.22 g/mol. Its IUPAC name is 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID145225487
Molecular FormulaC11H12FNO2
Molecular Weight209.22 g/mol
Exact Mass209.09
IUPAC Name6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1cc(F)c2c(c1)OCC(C)C(=O)N2
InChIInChI=1S/C11H12FNO2/c1-6-3-8(12)10-9(4-6)15-5-7(2)11(14)13-10/h3-4,7H,5H2,1-2H3,(H,13,14)
InChIKeyGTAIEYFYXZEIQJ-UHFFFAOYSA-N
XLogP2.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2,3,4,5-tetrahydro-1,5-benzoxazepin-4-one
CID 572983
N-(3,4-difluorophenyl)-3-(3-methylphenoxy)propanamide
CID 883800
N-(2-fluorophenyl)-2-(3-methylphenoxy)acetamide
CID 723312
2,3,4,5-Tetrahydro-1,5-benzoxazepin-4-one
CID 12998422
N-(4-fluorophenyl)-2-(3-methylphenoxy)acetamide
CID 723311
2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl)-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50833952
6-Fluoro-8-methoxyquinolin-2(1H)-one
CID 54446200
N-(2-Methoxy-6-methylphenyl)acetamide
CID 578995
2,7-Dimethyl-2,4-dihydro-1,4-benzoxazin-3-one
CID 15599393
9-fluoro-2-methyl-5H-benzo[b][1,4]benzoxazepin-6-one
CID 156273183
(2R)-2,7-dimethyl-3,5-
CID 6932463
(2R)-2,9-dimethyl-3,5-
CID 94975677

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 145225487) is 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1cc(F)c2c(c1)OCC(C)C(=O)N2.
What is the InChIKey of 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is GTAIEYFYXZEIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2/c1-6-3-8(12)10-9(4-6)15-5-7(2)11(14)13-10/h3-4,7H,5H2,1-2H3,(H,13,14).
What are the key properties of 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 209.22 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3,8-dimethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 145225487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).