10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C17H16F3N5O2 — CID 67549668

IUPAC10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCCOCc1nc2n(n1)Cc1c(C)ncn1-c1ccc(OC(F)(F)F)cc1-2
InChIInChI=1S/C17H16F3N5O2/c1-3-26-8-15-22-16-12-6-11(27-17(18,19)20)4-5-13(12)24-9-21-10(2)14(24)7-25(16)23-15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyDCFIMOFXTLOQFB-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.24
Rot. Bonds4

About 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 67549668) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID67549668
Molecular FormulaC17H16F3N5O2
Molecular Weight379.34 g/mol
Exact Mass379.13
IUPAC Name10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESCCOCc1nc2n(n1)Cc1c(C)ncn1-c1ccc(OC(F)(F)F)cc1-2
InChIInChI=1S/C17H16F3N5O2/c1-3-26-8-15-22-16-12-6-11(27-17(18,19)20)4-5-13(12)24-9-21-10(2)14(24)7-25(16)23-15/h4-6,9H,3,7-8H2,1-2H3
InChIKeyDCFIMOFXTLOQFB-UHFFFAOYSA-N
XLogP3.24
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 67549668) is 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is CCOCc1nc2n(n1)Cc1c(C)ncn1-c1ccc(OC(F)(F)F)cc1-2.
What is the InChIKey of 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is DCFIMOFXTLOQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-3-26-8-15-22-16-12-6-11(27-17(18,19)20)4-5-13(12)24-9-21-10(2)14(24)7-25(16)23-15/h4-6,9H,3,7-8H2,1-2H3.
What are the key properties of 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 379.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(ethoxymethyl)-5-methyl-15-(trifluoromethoxy)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 67549668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).