(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone

C13H14FNO3 — CID 96500959

IUPAC(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCOc2cc(F)ccc21
InChIInChI=1S/C13H14FNO3/c14-9-3-4-10-12(8-9)18-7-5-15(10)13(16)11-2-1-6-17-11/h3-4,8,11H,1-2,5-7H2/t11-/m1/s1
InChIKeyFKJKUOZSKLFGDC-LLVKDONJSA-N
MW251.26 g/mol
LogP1.73
Rot. Bonds1

About (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone

(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone (PubChem CID 96500959) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
PubChem CID96500959
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
SMILESO=C([C@H]1CCCO1)N1CCOc2cc(F)ccc21
InChIInChI=1S/C13H14FNO3/c14-9-3-4-10-12(8-9)18-7-5-15(10)13(16)11-2-1-6-17-11/h3-4,8,11H,1-2,5-7H2/t11-/m1/s1
InChIKeyFKJKUOZSKLFGDC-LLVKDONJSA-N
XLogP1.73
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 83762011
(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)-(oxolan-2-yl)methanone
CID 110639147
[(1S,3R)-3-aminocyclopentyl]-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 124700230
7-fluoro-4-(oxolane-2-carbonyl)-1,3-dihydroquinoxalin-2-one
CID 167850019
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]methanone
CID 126779738
(7-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-cyclopropylmethanone
CID 82285435
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[4-(5-fluoro-2-pyridinyl)piperazin-1-yl]methanone
CID 138699318
[4-(4-fluorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 3513759
5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
CID 110742359
(5-methoxy-2,3-dihydroindol-1-yl)-(oxolan-2-yl)methanone
CID 110714045
6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carboxylic acid
CID 91461591
[(4S)-3,4-dihydro-2H-chromen-4-yl]-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 97053753

Frequently Asked Questions

What is the IUPAC name of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone (CID 96500959) is (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone is O=C([C@H]1CCCO1)N1CCOc2cc(F)ccc21.
What is the InChIKey of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone?
The InChIKey is FKJKUOZSKLFGDC-LLVKDONJSA-N. The full InChI is InChI=1S/C13H14FNO3/c14-9-3-4-10-12(8-9)18-7-5-15(10)13(16)11-2-1-6-17-11/h3-4,8,11H,1-2,5-7H2/t11-/m1/s1.
What are the key properties of (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone?
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone has a molecular weight of 251.26 g/mol, XLogP of 1.73, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 96500959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).