6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one

C18H17F3N2O4 — CID 126572979

IUPAC6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
SMILESCc1cc(-c2ccc3c(c2)N(CCOC(F)(F)F)C(=O)CO3)cn(C)c1=O
InChIInChI=1S/C18H17F3N2O4/c1-11-7-13(9-22(2)17(11)25)12-3-4-15-14(8-12)23(16(24)10-26-15)5-6-27-18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyWUDBRNTUJMKHQG-UHFFFAOYSA-N
MW382.34 g/mol
LogP2.62
Rot. Bonds4

About 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one

6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one (PubChem CID 126572979) has the molecular formula C18H17F3N2O4 and a molecular weight of 382.34 g/mol. Its IUPAC name is 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
PubChem CID126572979
Molecular FormulaC18H17F3N2O4
Molecular Weight382.34 g/mol
Exact Mass382.11
IUPAC Name6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one
SMILESCc1cc(-c2ccc3c(c2)N(CCOC(F)(F)F)C(=O)CO3)cn(C)c1=O
InChIInChI=1S/C18H17F3N2O4/c1-11-7-13(9-22(2)17(11)25)12-3-4-15-14(8-12)23(16(24)10-26-15)5-6-27-18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3
InChIKeyWUDBRNTUJMKHQG-UHFFFAOYSA-N
XLogP2.62
TPSA60.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one (CID 126572979) is 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one is Cc1cc(-c2ccc3c(c2)N(CCOC(F)(F)F)C(=O)CO3)cn(C)c1=O.
What is the InChIKey of 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is WUDBRNTUJMKHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O4/c1-11-7-13(9-22(2)17(11)25)12-3-4-15-14(8-12)23(16(24)10-26-15)5-6-27-18(19,20)21/h3-4,7-9H,5-6,10H2,1-2H3.
What are the key properties of 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one?
6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 382.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,5-dimethyl-6-oxo-3-pyridinyl)-4-[2-(trifluoromethoxy)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 126572979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).