2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone

C24H21F3N4O2 — CID 73317391

IUPAC2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone
SMILESO=C(N1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)22(32)31-12-2-1-3-13-33-20-9-5-7-18(15-20)21-10-11-28-23(30-21)29-19-8-4-6-17(14-19)16-31/h1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30)
InChIKeyRJXSWQAGHJRLJJ-UHFFFAOYSA-N
MW454.45 g/mol
LogP5.12
Rot. Bonds

About 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone

2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone (PubChem CID 73317391) has the molecular formula C24H21F3N4O2 and a molecular weight of 454.45 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone
PubChem CID73317391
Molecular FormulaC24H21F3N4O2
Molecular Weight454.45 g/mol
Exact Mass454.16
IUPAC Name2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone
SMILESO=C(N1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F
InChIInChI=1S/C24H21F3N4O2/c25-24(26,27)22(32)31-12-2-1-3-13-33-20-9-5-7-18(15-20)21-10-11-28-23(30-21)29-19-8-4-6-17(14-19)16-31/h1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30)
InChIKeyRJXSWQAGHJRLJJ-UHFFFAOYSA-N
XLogP5.12
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 55.12
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-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone (CID 73317391) is 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone is O=C(N1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone?
The InChIKey is RJXSWQAGHJRLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2/c25-24(26,27)22(32)31-12-2-1-3-13-33-20-9-5-7-18(15-20)21-10-11-28-23(30-21)29-19-8-4-6-17(14-19)16-31/h1-2,4-11,14-15H,3,12-13,16H2,(H,28,29,30).
What are the key properties of 2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone?
2,2,2-trifluoro-1-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone has a molecular weight of 454.45 g/mol, XLogP of 5.12, 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-(20-oxa-5,7,14,27-tetrazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(25),2(27),3,5,8,10,12(26),16,21,23-decaen-14-yl)ethanone is sourced from PubChem (CID 73317391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).