7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one

C15H10F4N2O3 — CID 18408324

IUPAC7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc3c(cc2F)OCC(=O)N3)c1=O
InChIInChI=1S/C15H10F4N2O3/c1-21-12(15(17,18)19)3-2-7(14(21)23)8-4-10-11(5-9(8)16)24-6-13(22)20-10/h2-5H,6H2,1H3,(H,20,22)
InChIKeyBEAXWHFHAOSCKG-UHFFFAOYSA-N
MW342.25 g/mol
LogP2.54
Rot. Bonds1

About 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one

7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one (PubChem CID 18408324) has the molecular formula C15H10F4N2O3 and a molecular weight of 342.25 g/mol. Its IUPAC name is 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
PubChem CID18408324
Molecular FormulaC15H10F4N2O3
Molecular Weight342.25 g/mol
Exact Mass342.06
IUPAC Name7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESCn1c(C(F)(F)F)ccc(-c2cc3c(cc2F)OCC(=O)N3)c1=O
InChIInChI=1S/C15H10F4N2O3/c1-21-12(15(17,18)19)3-2-7(14(21)23)8-4-10-11(5-9(8)16)24-6-13(22)20-10/h2-5H,6H2,1H3,(H,20,22)
InChIKeyBEAXWHFHAOSCKG-UHFFFAOYSA-N
XLogP2.54
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-Acetyl-2H-1,4-benzoxazin-3(4H)-one
CID 3641956
6-[(2s)-4-(4-Fluorophenyl)-2-Methyl-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 71660626
6-[4-(2,4-Difluorophenyl)-5-Oxo-2,5-Dihydrofuran-3-Yl]-2h-1,4-Benzoxazin-3(4h)-One
CID 72163477
6-[[(3~{S})-7-fluoranyl-3-(2-methylpropyl)-2,3-dihydro-1,4-benzoxazin-4-yl]carbonyl]-4~{H}-1,4-benzoxazin-3-one
CID 135567449
N-(2-fluorophenyl)-2-(6-methyl-3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetamide
CID 1455757
4H-Benzo[1,4]oxazin-3-one, 6-methyl-2-morpholin-4-yl-2-trifluoromethyl-
CID 3244826
6-(3-phenylprop-2-enoyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 6262674
6-(4-(4-Fluorophenyl)-5-oxo-2,5-dihydrofuran-3-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 57906156
6-(2,3-dihydro-1,4-benzoxazine-4-carbonyl)-4H-1,4-benzoxazin-3-one
CID 84429708
N-cyclopropyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
CID 5295549
6-(trifluoromethyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
CID 604828
4-[2-(4-Fluorophenyl)-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 3227579

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one (CID 18408324) is 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one is Cn1c(C(F)(F)F)ccc(-c2cc3c(cc2F)OCC(=O)N3)c1=O.
What is the InChIKey of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is BEAXWHFHAOSCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4N2O3/c1-21-12(15(17,18)19)3-2-7(14(21)23)8-4-10-11(5-9(8)16)24-6-13(22)20-10/h2-5H,6H2,1H3,(H,20,22).
What are the key properties of 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 342.25 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18408324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).