2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one

C14H9F4N3O2 — CID 133370776

IUPAC2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Nc3c(F)c(F)nc(F)c3F)cc2NC1=O
InChIInChI=1S/C14H9F4N3O2/c1-5-14(22)20-7-4-6(2-3-8(7)23-5)19-11-9(15)12(17)21-13(18)10(11)16/h2-5H,1H3,(H,19,21)(H,20,22)
InChIKeyZATJWWYNOYPUOH-UHFFFAOYSA-N
MW327.24 g/mol
LogP3.10
Rot. Bonds2

About 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one

2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 133370776) has the molecular formula C14H9F4N3O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID133370776
Molecular FormulaC14H9F4N3O2
Molecular Weight327.24 g/mol
Exact Mass327.06
IUPAC Name2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(Nc3c(F)c(F)nc(F)c3F)cc2NC1=O
InChIInChI=1S/C14H9F4N3O2/c1-5-14(22)20-7-4-6(2-3-8(7)23-5)19-11-9(15)12(17)21-13(18)10(11)16/h2-5H,1H3,(H,19,21)(H,20,22)
InChIKeyZATJWWYNOYPUOH-UHFFFAOYSA-N
XLogP3.10
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one (CID 133370776) is 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(Nc3c(F)c(F)nc(F)c3F)cc2NC1=O.
What is the InChIKey of 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ZATJWWYNOYPUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3O2/c1-5-14(22)20-7-4-6(2-3-8(7)23-5)19-11-9(15)12(17)21-13(18)10(11)16/h2-5H,1H3,(H,19,21)(H,20,22).
What are the key properties of 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one?
2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 327.24 g/mol, XLogP of 3.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(2,3,5,6-tetrafluoro-4-pyridinyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 133370776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).