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

C14H12F3N5O2 — CID 16653989

IUPAC11-(oxolan-2-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CC1CCCO1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)12-19-13-18-6-9-10(22(13)20-12)3-4-21(11(9)23)7-8-2-1-5-24-8/h3-4,6,8H,1-2,5,7H2
InChIKeyIDXCXSSDOAXAIA-UHFFFAOYSA-N
MW339.28 g/mol
LogP1.64
Rot. Bonds2

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

11-(oxolan-2-ylmethyl)-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 16653989) has the molecular formula C14H12F3N5O2 and a molecular weight of 339.28 g/mol. Its IUPAC name is 11-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID16653989
Molecular FormulaC14H12F3N5O2
Molecular Weight339.28 g/mol
Exact Mass339.09
IUPAC Name11-(oxolan-2-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESO=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CC1CCCO1
InChIInChI=1S/C14H12F3N5O2/c15-14(16,17)12-19-13-18-6-9-10(22(13)20-12)3-4-21(11(9)23)7-8-2-1-5-24-8/h3-4,6,8H,1-2,5,7H2
InChIKeyIDXCXSSDOAXAIA-UHFFFAOYSA-N
XLogP1.64
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-(oxolan-2-ylmethyl)-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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Related Compounds

7-(2-methoxyethyl)-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653982
7-(2-morpholin-4-ylethyl)-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653983
2,7-dimethylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653521
7-(2-methoxyethyl)-2-(methylsulfanyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653572
7-[3-(morpholin-4-yl)propyl]-2-(trifluoromethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16653992
2-(Dimethylamino)-6-(oxolan-2-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
CID 20855180
7-(2-methoxyethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16421377
7-(tetrahydrofuran-2-ylmethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16423607
7-(2-morpholin-4-ylethyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16490540
7-(3-methoxypropyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 16766073
7-cyclopentylpyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 17190812
7-(3-morpholinopropyl)pyrido[3,4-e][1,2,4]triazolo[1,5-a]pyrimidin-6(7H)-one
CID 17190814

Frequently Asked Questions

What is the IUPAC name of 11-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 16653989) is 11-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-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-(oxolan-2-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is O=c1c2cnc3nc(C(F)(F)F)nn3c2ccn1CC1CCCO1.
What is the InChIKey of 11-(oxolan-2-ylmethyl)-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 IDXCXSSDOAXAIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O2/c15-14(16,17)12-19-13-18-6-9-10(22(13)20-12)3-4-21(11(9)23)7-8-2-1-5-24-8/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 11-(oxolan-2-ylmethyl)-4-(trifluoromethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
11-(oxolan-2-ylmethyl)-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 339.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(oxolan-2-ylmethyl)-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 16653989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).