3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one

C21H14F3N3O3 — CID 118161304

IUPAC3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one
SMILESO=C1Oc2cc3c(cc2CN1Cc1ncccn1)-c1ccc(OC(F)(F)F)cc1C3
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)30-15-2-3-16-12(7-15)6-13-9-18-14(8-17(13)16)10-27(20(28)29-18)11-19-25-4-1-5-26-19/h1-5,7-9H,6,10-11H2
InChIKeyCXESAUHBAZWTHZ-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.46
Rot. Bonds3

About 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one

3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one (PubChem CID 118161304) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one.

Molecular Properties

Compound Name3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one
PubChem CID118161304
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one
SMILESO=C1Oc2cc3c(cc2CN1Cc1ncccn1)-c1ccc(OC(F)(F)F)cc1C3
InChIInChI=1S/C21H14F3N3O3/c22-21(23,24)30-15-2-3-16-12(7-15)6-13-9-18-14(8-17(13)16)10-27(20(28)29-18)11-19-25-4-1-5-26-19/h1-5,7-9H,6,10-11H2
InChIKeyCXESAUHBAZWTHZ-UHFFFAOYSA-N
XLogP4.46
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one?
The IUPAC name of 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one (CID 118161304) is 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one.
What is the SMILES notation for 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one?
The canonical SMILES for 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one is O=C1Oc2cc3c(cc2CN1Cc1ncccn1)-c1ccc(OC(F)(F)F)cc1C3.
What is the InChIKey of 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one?
The InChIKey is CXESAUHBAZWTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c22-21(23,24)30-15-2-3-16-12(7-15)6-13-9-18-14(8-17(13)16)10-27(20(28)29-18)11-19-25-4-1-5-26-19/h1-5,7-9H,6,10-11H2.
What are the key properties of 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one?
3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one has a molecular weight of 413.36 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyrimidin-2-ylmethyl)-8-(trifluoromethoxy)-4,10-dihydroindeno[1,2-g][1,3]benzoxazin-2-one is sourced from PubChem (CID 118161304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).