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

C16H12ClF3N2O3 — CID 18408328

IUPAC7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc2NC1=O
InChIInChI=1S/C16H12ClF3N2O3/c1-7-14(23)21-11-5-9(10(17)6-12(11)25-7)8-3-4-13(16(18,19)20)22(2)15(8)24/h3-7H,1-2H3,(H,21,23)
InChIKeyFDBKACBQQCYNBL-UHFFFAOYSA-N
MW372.73 g/mol
LogP3.44
Rot. Bonds1

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

7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one (PubChem CID 18408328) has the molecular formula C16H12ClF3N2O3 and a molecular weight of 372.73 g/mol. Its IUPAC name is 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
PubChem CID18408328
Molecular FormulaC16H12ClF3N2O3
Molecular Weight372.73 g/mol
Exact Mass372.05
IUPAC Name7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc2NC1=O
InChIInChI=1S/C16H12ClF3N2O3/c1-7-14(23)21-11-5-9(10(17)6-12(11)25-7)8-3-4-13(16(18,19)20)22(2)15(8)24/h3-7H,1-2H3,(H,21,23)
InChIKeyFDBKACBQQCYNBL-UHFFFAOYSA-N
XLogP3.44
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.73
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one (CID 18408328) is 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one is CC1Oc2cc(Cl)c(-c3ccc(C(F)(F)F)n(C)c3=O)cc2NC1=O.
What is the InChIKey of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FDBKACBQQCYNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N2O3/c1-7-14(23)21-11-5-9(10(17)6-12(11)25-7)8-3-4-13(16(18,19)20)22(2)15(8)24/h3-7H,1-2H3,(H,21,23).
What are the key properties of 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one?
7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 372.73 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-methyl-6-[1-methyl-2-oxo-6-(trifluoromethyl)-3-pyridinyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 18408328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).