11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C12H10F3N5O2 — CID 16653982

IUPAC11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCCn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O
InChIInChI=1S/C12H10F3N5O2/c1-22-5-4-19-3-2-8-7(9(19)21)6-16-11-17-10(12(13,14)15)18-20(8)11/h2-3,6H,4-5H2,1H3
InChIKeyKIIYICRQZZOVKO-UHFFFAOYSA-N
MW313.24 g/mol
LogP1.10
Rot. Bonds3

About 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 16653982) has the molecular formula C12H10F3N5O2 and a molecular weight of 313.24 g/mol. Its IUPAC name is 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653982
Molecular FormulaC12H10F3N5O2
Molecular Weight313.24 g/mol
Exact Mass313.08
IUPAC Name11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCCn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O
InChIInChI=1S/C12H10F3N5O2/c1-22-5-4-19-3-2-8-7(9(19)21)6-16-11-17-10(12(13,14)15)18-20(8)11/h2-3,6H,4-5H2,1H3
InChIKeyKIIYICRQZZOVKO-UHFFFAOYSA-N
XLogP1.10
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.24
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653982) is 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCCn1ccc2c(cnc3nc(C(F)(F)F)nn32)c1=O.
What is the InChIKey of 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is KIIYICRQZZOVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N5O2/c1-22-5-4-19-3-2-8-7(9(19)21)6-16-11-17-10(12(13,14)15)18-20(8)11/h2-3,6H,4-5H2,1H3.
What are the key properties of 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 313.24 g/mol, XLogP of 1.10, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2-methoxyethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 16653982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).