7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione

C22H2F8N4O2 — CID 59413329

IUPAC7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione
SMILESO=c1c2cc3c(cc2c2nc4c(F)c(F)c(F)c(F)c4n12)c(=O)n1c3nc2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C22H2F8N4O2/c23-7-9(25)13(29)17-15(11(7)27)31-19-3-1-5-4(2-6(3)22(36)33(17)19)20-32-16-12(28)8(24)10(26)14(30)18(16)34(20)21(5)35/h1-2H
InChIKeyXIUNJIQBHHBFLV-UHFFFAOYSA-N
MW506.27 g/mol
LogP4.30
Rot. Bonds

About 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione

7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione (PubChem CID 59413329) has the molecular formula C22H2F8N4O2 and a molecular weight of 506.27 g/mol. Its IUPAC name is 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione.

Molecular Properties

Compound Name7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione
PubChem CID59413329
Molecular FormulaC22H2F8N4O2
Molecular Weight506.27 g/mol
Exact Mass506.01
IUPAC Name7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione
SMILESO=c1c2cc3c(cc2c2nc4c(F)c(F)c(F)c(F)c4n12)c(=O)n1c3nc2c(F)c(F)c(F)c(F)c21
InChIInChI=1S/C22H2F8N4O2/c23-7-9(25)13(29)17-15(11(7)27)31-19-3-1-5-4(2-6(3)22(36)33(17)19)20-32-16-12(28)8(24)10(26)14(30)18(16)34(20)21(5)35/h1-2H
InChIKeyXIUNJIQBHHBFLV-UHFFFAOYSA-N
XLogP4.30
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.27
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione?
The IUPAC name of 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione (CID 59413329) is 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione.
What is the SMILES notation for 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione?
The canonical SMILES for 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione is O=c1c2cc3c(cc2c2nc4c(F)c(F)c(F)c(F)c4n12)c(=O)n1c3nc2c(F)c(F)c(F)c(F)c21.
What is the InChIKey of 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione?
The InChIKey is XIUNJIQBHHBFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H2F8N4O2/c23-7-9(25)13(29)17-15(11(7)27)31-19-3-1-5-4(2-6(3)22(36)33(17)19)20-32-16-12(28)8(24)10(26)14(30)18(16)34(20)21(5)35/h1-2H.
What are the key properties of 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione?
7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione has a molecular weight of 506.27 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10,20,21,22,23-octafluoro-5,12,18,25-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4,6(11),7,9,14,17,19(24),20,22-undecaene-13,26-dione is sourced from PubChem (CID 59413329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).