5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one

C24H25F3N6O3 — CID 51351932

IUPAC5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one
SMILESO=C1NCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C24H25F3N6O3/c25-24(26,27)15-36-23-32-21-29-14-16-4-10-19(11-5-16)35-13-3-1-2-12-28-20(34)17-6-8-18(9-7-17)30-22(31-21)33-23/h4-11H,1-3,12-15H2,(H,28,34)(H2,29,30,31,32,33)
InChIKeyVBCLTHSLIUKWCV-UHFFFAOYSA-N
MW502.50 g/mol
LogP4.46
Rot. Bonds2

About 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one

5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one (PubChem CID 51351932) has the molecular formula C24H25F3N6O3 and a molecular weight of 502.50 g/mol. Its IUPAC name is 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one.

Molecular Properties

Compound Name5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one
PubChem CID51351932
Molecular FormulaC24H25F3N6O3
Molecular Weight502.50 g/mol
Exact Mass502.19
IUPAC Name5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one
SMILESO=C1NCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2
InChIInChI=1S/C24H25F3N6O3/c25-24(26,27)15-36-23-32-21-29-14-16-4-10-19(11-5-16)35-13-3-1-2-12-28-20(34)17-6-8-18(9-7-17)30-22(31-21)33-23/h4-11H,1-3,12-15H2,(H,28,34)(H2,29,30,31,32,33)
InChIKeyVBCLTHSLIUKWCV-UHFFFAOYSA-N
XLogP4.46
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
The IUPAC name of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one (CID 51351932) is 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one.
What is the SMILES notation for 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
The canonical SMILES for 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one is O=C1NCCCCCOc2ccc(cc2)CNc2nc(nc(OCC(F)(F)F)n2)Nc2ccc1cc2.
What is the InChIKey of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
The InChIKey is VBCLTHSLIUKWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O3/c25-24(26,27)15-36-23-32-21-29-14-16-4-10-19(11-5-16)35-13-3-1-2-12-28-20(34)17-6-8-18(9-7-17)30-22(31-21)33-23/h4-11H,1-3,12-15H2,(H,28,34)(H2,29,30,31,32,33).
What are the key properties of 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one?
5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one has a molecular weight of 502.50 g/mol, XLogP of 4.46, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2,2-trifluoroethoxy)-14-oxa-2,4,6,8,20,29-hexazatetracyclo[20.2.2.210,13.13,7]nonacosa-1(24),3,5,7(29),10(28),11,13(27),22,25-nonaen-21-one is sourced from PubChem (CID 51351932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).