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

C16H17F3N2O2 — CID 23647974

IUPAC1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)21-4-5-23-13-8-11-9(6-12(13)21)10(16(17,18)19)7-14(22)20-11/h6-8H,4-5H2,1-3H3,(H,20,22)
InChIKeyCPGUJERDXYYCGN-UHFFFAOYSA-N
MW326.32 g/mol
LogP3.54
Rot. Bonds

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

1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 23647974) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID23647974
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)21-4-5-23-13-8-11-9(6-12(13)21)10(16(17,18)19)7-14(22)20-11/h6-8H,4-5H2,1-3H3,(H,20,22)
InChIKeyCPGUJERDXYYCGN-UHFFFAOYSA-N
XLogP3.54
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
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-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (CID 23647974) is 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is CC(C)(C)N1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21.
What is the InChIKey of 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is CPGUJERDXYYCGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(2,3)21-4-5-23-13-8-11-9(6-12(13)21)10(16(17,18)19)7-14(22)20-11/h6-8H,4-5H2,1-3H3,(H,20,22).
What are the key properties of 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
1-tert-butyl-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, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 23647974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).