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

C18H18F6N2O2 — CID 18416193

IUPAC2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC(C)CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIInChI=1S/C18H18F6N2O2/c1-9(2)3-10-7-28-15-6-13-11(4-14(15)26(10)8-17(19,20)21)12(18(22,23)24)5-16(27)25-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,27)
InChIKeyVBNOPZVOGBGCQR-UHFFFAOYSA-N
MW408.34 g/mol
LogP4.72
Rot. Bonds3

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

2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 18416193) has the molecular formula C18H18F6N2O2 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID18416193
Molecular FormulaC18H18F6N2O2
Molecular Weight408.34 g/mol
Exact Mass408.13
IUPAC Name2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC(C)CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F
InChIInChI=1S/C18H18F6N2O2/c1-9(2)3-10-7-28-15-6-13-11(4-14(15)26(10)8-17(19,20)21)12(18(22,23)24)5-16(27)25-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,27)
InChIKeyVBNOPZVOGBGCQR-UHFFFAOYSA-N
XLogP4.72
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (CID 18416193) is 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is CC(C)CC1COc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc2N1CC(F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is VBNOPZVOGBGCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N2O2/c1-9(2)3-10-7-28-15-6-13-11(4-14(15)26(10)8-17(19,20)21)12(18(22,23)24)5-16(27)25-13/h4-6,9-10H,3,7-8H2,1-2H3,(H,25,27).
What are the key properties of 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 408.34 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-(2,2,2-trifluoroethyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 18416193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).