21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene

C25H26F3N5O2 — CID 58222993

IUPAC21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene
SMILESC=C1NCCCCOc2cccc(c2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2
InChIInChI=1S/C25H26F3N5O2/c1-17-20-9-7-18(8-10-20)14-22-31-23(33-24(32-22)35-16-25(26,27)28)30-15-19-5-4-6-21(13-19)34-12-3-2-11-29-17/h4-10,13,29H,1-3,11-12,14-16H2,(H,30,31,32,33)
InChIKeyHIUZVTDBWGFSTN-UHFFFAOYSA-N
MW485.51 g/mol
LogP4.75
Rot. Bonds2

About 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene

21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene (PubChem CID 58222993) has the molecular formula C25H26F3N5O2 and a molecular weight of 485.51 g/mol. Its IUPAC name is 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene.

Molecular Properties

Compound Name21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene
PubChem CID58222993
Molecular FormulaC25H26F3N5O2
Molecular Weight485.51 g/mol
Exact Mass485.20
IUPAC Name21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene
SMILESC=C1NCCCCOc2cccc(c2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2
InChIInChI=1S/C25H26F3N5O2/c1-17-20-9-7-18(8-10-20)14-22-31-23(33-24(32-22)35-16-25(26,27)28)30-15-19-5-4-6-21(13-19)34-12-3-2-11-29-17/h4-10,13,29H,1-3,11-12,14-16H2,(H,30,31,32,33)
InChIKeyHIUZVTDBWGFSTN-UHFFFAOYSA-N
XLogP4.75
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene?
The IUPAC name of 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene (CID 58222993) is 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene.
What is the SMILES notation for 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene?
The canonical SMILES for 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene is C=C1NCCCCOc2cccc(c2)CNc2nc(nc(OCC(F)(F)F)n2)Cc2ccc1cc2.
What is the InChIKey of 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene?
The InChIKey is HIUZVTDBWGFSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N5O2/c1-17-20-9-7-18(8-10-20)14-22-31-23(33-24(32-22)35-16-25(26,27)28)30-15-19-5-4-6-21(13-19)34-12-3-2-11-29-17/h4-10,13,29H,1-3,11-12,14-16H2,(H,30,31,32,33).
What are the key properties of 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene?
21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene has a molecular weight of 485.51 g/mol, XLogP of 4.75, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-methylidene-5-(2,2,2-trifluoroethoxy)-15-oxa-4,6,8,20,28-pentazatetracyclo[20.2.2.13,7.110,14]octacosa-1(24),3(28),4,6,10(27),11,13,22,25-nonaene is sourced from PubChem (CID 58222993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).