1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one

C16H17F3N2O2 — CID 16659398

IUPAC1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIInChI=1S/C16H17F3N2O2/c1-3-9-8-21(4-2)13-5-10-11(16(17,18)19)6-15(22)20-12(10)7-14(13)23-9/h5-7,9H,3-4,8H2,1-2H3,(H,20,22)
InChIKeyLLGNUOUFJSRIQB-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.54
Rot. Bonds2

About 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one

1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 16659398) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID16659398
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1
InChIInChI=1S/C16H17F3N2O2/c1-3-9-8-21(4-2)13-5-10-11(16(17,18)19)6-15(22)20-12(10)7-14(13)23-9/h5-7,9H,3-4,8H2,1-2H3,(H,20,22)
InChIKeyLLGNUOUFJSRIQB-UHFFFAOYSA-N
XLogP3.54
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (CID 16659398) is 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is CCC1CN(CC)c2cc3c(C(F)(F)F)cc(=O)[nH]c3cc2O1.
What is the InChIKey of 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is LLGNUOUFJSRIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-3-9-8-21(4-2)13-5-10-11(16(17,18)19)6-15(22)20-12(10)7-14(13)23-9/h5-7,9H,3-4,8H2,1-2H3,(H,20,22).
What are the key properties of 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 326.32 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 16659398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).