5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one

C13H13FN2O3 — CID 110742359

IUPAC5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCOc3ccc(F)cc32)N1
InChIInChI=1S/C13H13FN2O3/c14-8-1-3-11-10(7-8)16(5-6-19-11)13(18)9-2-4-12(17)15-9/h1,3,7,9H,2,4-6H2,(H,15,17)
InChIKeyXKPNCKJKATXNOP-UHFFFAOYSA-N
MW264.26 g/mol
LogP0.83
Rot. Bonds1

About 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one

5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one (PubChem CID 110742359) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one.

Molecular Properties

Compound Name5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
PubChem CID110742359
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one
SMILESO=C1CCC(C(=O)N2CCOc3ccc(F)cc32)N1
InChIInChI=1S/C13H13FN2O3/c14-8-1-3-11-10(7-8)16(5-6-19-11)13(18)9-2-4-12(17)15-9/h1,3,7,9H,2,4-6H2,(H,15,17)
InChIKeyXKPNCKJKATXNOP-UHFFFAOYSA-N
XLogP0.83
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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
1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 110639273
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-piperidin-4-ylmethanone
CID 83762011
(4R)-4-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-7-fluoro-3,4-dihydro-1H-quinolin-2-one
CID 94023528
2-ethyl-1-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
CID 110639282
(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-(2,3,4-trifluorophenyl)methanone
CID 110639332
5-(7-fluoro-2,3-dihydropyrrolo[2,3-b]quinoline-1-carbonyl)pyrrolidin-2-one
CID 110672749
(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-[(2R)-oxolan-2-yl]methanone
CID 96500959
(3,5-dichloro-4-hydroxyphenyl)-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
CID 11624297
5-(5-chloro-2,3-dihydroindole-1-carbonyl)pyrrolidin-2-one
CID 110742298
2-[3-(6-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-3-oxopropyl]isoindole-1,3-dione
CID 110412198

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one?
The IUPAC name of 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one (CID 110742359) is 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one.
What is the SMILES notation for 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one?
The canonical SMILES for 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one is O=C1CCC(C(=O)N2CCOc3ccc(F)cc32)N1.
What is the InChIKey of 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one?
The InChIKey is XKPNCKJKATXNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c14-8-1-3-11-10(7-8)16(5-6-19-11)13(18)9-2-4-12(17)15-9/h1,3,7,9H,2,4-6H2,(H,15,17).
What are the key properties of 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one?
5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one has a molecular weight of 264.26 g/mol, XLogP of 0.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-2,3-dihydro-1,4-benzoxazine-4-carbonyl)pyrrolidin-2-one is sourced from PubChem (CID 110742359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).