2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone

C26H25F3N4O2 — CID 143464323

IUPAC2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone
SMILESO=C(N1C/C=C\CCOC2=CCC=CC(=C2)C2=NC(=NC=CC2)Nc2cccc(c2)C1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O2/c27-26(28,29)24(34)33-14-4-1-5-15-35-22-11-3-2-9-20(17-22)23-12-7-13-30-25(32-23)31-21-10-6-8-19(16-21)18-33/h1-2,4,6-11,13,16-17H,3,5,12,14-15,18H2,(H,30,31)/b4-1-
InChIKeyJVHYXOZNLAZRIB-RJRFIUFISA-N
MW482.51 g/mol
LogP5.45
Rot. Bonds

About 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone

2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone (PubChem CID 143464323) has the molecular formula C26H25F3N4O2 and a molecular weight of 482.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone
PubChem CID143464323
Molecular FormulaC26H25F3N4O2
Molecular Weight482.51 g/mol
Exact Mass482.19
IUPAC Name2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone
SMILESO=C(N1C/C=C\CCOC2=CCC=CC(=C2)C2=NC(=NC=CC2)Nc2cccc(c2)C1)C(F)(F)F
InChIInChI=1S/C26H25F3N4O2/c27-26(28,29)24(34)33-14-4-1-5-15-35-22-11-3-2-9-20(17-22)23-12-7-13-30-25(32-23)31-21-10-6-8-19(16-21)18-33/h1-2,4,6-11,13,16-17H,3,5,12,14-15,18H2,(H,30,31)/b4-1-
InChIKeyJVHYXOZNLAZRIB-RJRFIUFISA-N
XLogP5.45
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.51
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone with MolForge

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Related Compounds

(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
CID 171081189
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine
CID 171081190

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone (CID 143464323) is 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone is O=C(N1C/C=C\CCOC2=CCC=CC(=C2)C2=NC(=NC=CC2)Nc2cccc(c2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone?
The InChIKey is JVHYXOZNLAZRIB-RJRFIUFISA-N. The full InChI is InChI=1S/C26H25F3N4O2/c27-26(28,29)24(34)33-14-4-1-5-15-35-22-11-3-2-9-20(17-22)23-12-7-13-30-25(32-23)31-21-10-6-8-19(16-21)18-33/h1-2,4,6-11,13,16-17H,3,5,12,14-15,18H2,(H,30,31)/b4-1-.
What are the key properties of 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone?
2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone has a molecular weight of 482.51 g/mol, XLogP of 5.45, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(17E)-21-oxa-6,8,15,29-tetrazatetracyclo[20.4.1.12,7.19,13]nonacosa-1(27),2(29),4,6,9,11,13(28),17,22,25-decaen-15-yl]ethanone is sourced from PubChem (CID 143464323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).