5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

C19H24F3N7O2 — CID 170114954

IUPAC5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESCCOCCC(C)n1nc2c(c1C)Nc1ncc3c(C(F)(F)F)nn(c3n1)CCCO2
InChIInChI=1S/C19H24F3N7O2/c1-4-30-9-6-11(2)29-12(3)14-17(27-29)31-8-5-7-28-16-13(10-23-18(24-14)25-16)15(26-28)19(20,21)22/h10-11H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyXWAUCOZMFRCEII-UHFFFAOYSA-N
MW439.44 g/mol
LogP3.86
Rot. Bonds5

About 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene

5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (PubChem CID 170114954) has the molecular formula C19H24F3N7O2 and a molecular weight of 439.44 g/mol. Its IUPAC name is 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.

Molecular Properties

Compound Name5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
PubChem CID170114954
Molecular FormulaC19H24F3N7O2
Molecular Weight439.44 g/mol
Exact Mass439.19
IUPAC Name5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene
SMILESCCOCCC(C)n1nc2c(c1C)Nc1ncc3c(C(F)(F)F)nn(c3n1)CCCO2
InChIInChI=1S/C19H24F3N7O2/c1-4-30-9-6-11(2)29-12(3)14-17(27-29)31-8-5-7-28-16-13(10-23-18(24-14)25-16)15(26-28)19(20,21)22/h10-11H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyXWAUCOZMFRCEII-UHFFFAOYSA-N
XLogP3.86
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The IUPAC name of 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene (CID 170114954) is 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene.
What is the SMILES notation for 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The canonical SMILES for 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is CCOCCC(C)n1nc2c(c1C)Nc1ncc3c(C(F)(F)F)nn(c3n1)CCCO2.
What is the InChIKey of 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
The InChIKey is XWAUCOZMFRCEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N7O2/c1-4-30-9-6-11(2)29-12(3)14-17(27-29)31-8-5-7-28-16-13(10-23-18(24-14)25-16)15(26-28)19(20,21)22/h10-11H,4-9H2,1-3H3,(H,23,24,25).
What are the key properties of 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene?
5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene has a molecular weight of 439.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxybutan-2-yl)-4-methyl-14-(trifluoromethyl)-8-oxa-2,5,6,12,13,17,18-heptazatetracyclo[10.5.2.03,7.015,19]nonadeca-1(17),3,6,13,15,18-hexaene is sourced from PubChem (CID 170114954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).