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

C17H19F3N2O2 — CID 16658847

IUPAC1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC(C)(C)CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)9-22-4-5-24-14-8-12-10(6-13(14)22)11(17(18,19)20)7-15(23)21-12/h6-8H,4-5,9H2,1-3H3,(H,21,23)
InChIKeyBRMRFMQQHZYUSS-UHFFFAOYSA-N
MW340.35 g/mol
LogP3.79
Rot. Bonds1

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

1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (PubChem CID 16658847) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.

Molecular Properties

Compound Name1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
PubChem CID16658847
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one
SMILESCC(C)(C)CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)9-22-4-5-24-14-8-12-10(6-13(14)22)11(17(18,19)20)7-15(23)21-12/h6-8H,4-5,9H2,1-3H3,(H,21,23)
InChIKeyBRMRFMQQHZYUSS-UHFFFAOYSA-N
XLogP3.79
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The IUPAC name of 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one (CID 16658847) is 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one.
What is the SMILES notation for 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The canonical SMILES for 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is CC(C)(C)CN1CCOc2cc3[nH]c(=O)cc(C(F)(F)F)c3cc21.
What is the InChIKey of 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
The InChIKey is BRMRFMQQHZYUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-16(2,3)9-22-4-5-24-14-8-12-10(6-13(14)22)11(17(18,19)20)7-15(23)21-12/h6-8H,4-5,9H2,1-3H3,(H,21,23).
What are the key properties of 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one?
1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one has a molecular weight of 340.35 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropyl)-9-(trifluoromethyl)-3,6-dihydro-2H-pyrido[3,2-g][1,4]benzoxazin-7-one is sourced from PubChem (CID 16658847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).