3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid

C12H11FN2O4 — CID 174930741

IUPAC3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(N2C(=O)COc3cc(F)ccc32)C1
InChIInChI=1S/C12H11FN2O4/c13-7-1-2-9-10(3-7)19-6-11(16)15(9)8-4-14(5-8)12(17)18/h1-3,8H,4-6H2,(H,17,18)
InChIKeyQRMMBGUXTAQMNG-UHFFFAOYSA-N
MW266.23 g/mol
LogP0.91
Rot. Bonds1

About 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid

3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid (PubChem CID 174930741) has the molecular formula C12H11FN2O4 and a molecular weight of 266.23 g/mol. Its IUPAC name is 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid
PubChem CID174930741
Molecular FormulaC12H11FN2O4
Molecular Weight266.23 g/mol
Exact Mass266.07
IUPAC Name3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(N2C(=O)COc3cc(F)ccc32)C1
InChIInChI=1S/C12H11FN2O4/c13-7-1-2-9-10(3-7)19-6-11(16)15(9)8-4-14(5-8)12(17)18/h1-3,8H,4-6H2,(H,17,18)
InChIKeyQRMMBGUXTAQMNG-UHFFFAOYSA-N
XLogP0.91
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-4-[1-(6-methoxy-3-pyridinyl)azetidin-3-yl]-1,4-benzoxazin-3-one
CID 150428949
2-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 21277886
7-fluoro-4-hexyl-1,4-benzoxazin-3-one
CID 53364243
(5R)-3-(4-cyclopropyl-3-oxo-1,4-benzoxazin-7-yl)-2-oxo-1,3-oxazolidine-5-carboxamide
CID 58746333
7-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazine-3-carboxylic acid
CID 84621517
3-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 100727966
4-(1-acetylpiperidin-4-yl)-7-[3-[3-[4-(1-acetylpiperidin-4-yl)-3-oxo-1,4-benzoxazin-7-yl]-2-chlorophenyl]-2-chlorophenyl]-1,4-benzoxazin-3-one
CID 167292505
4-piperidin-4-yl-1,4-benzoxazin-3-one;2,2,2-trifluoroacetic acid
CID 22380580
(3S,4S)-1-(6-fluoro-2H-chromene-3-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 122112139
4-ethyl-6-fluoro-1,4-benzoxazin-3-one
CID 59525216
6-[(3R)-7-fluoro-3-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]-4H-1,4-benzoxazin-3-one
CID 155517819
7-fluoro-4-[(2R)-2-methyl-3-[(5S)-3-pentyl-8-azabicyclo[3.2.1]octan-8-yl]propyl]-1,4-benzoxazin-3-one
CID 69059428

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid (CID 174930741) is 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid is O=C(O)N1CC(N2C(=O)COc3cc(F)ccc32)C1.
What is the InChIKey of 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid?
The InChIKey is QRMMBGUXTAQMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O4/c13-7-1-2-9-10(3-7)19-6-11(16)15(9)8-4-14(5-8)12(17)18/h1-3,8H,4-6H2,(H,17,18).
What are the key properties of 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid?
3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid has a molecular weight of 266.23 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-3-oxo-1,4-benzoxazin-4-yl)azetidine-1-carboxylic acid is sourced from PubChem (CID 174930741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).