8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione

C26H10F2N4O2 — CID 59348090

IUPAC8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
SMILESO=c1c2ccc3c4c(ccc(c24)c2nc4cccc(F)c4n12)c(=O)n1c3nc2cccc(F)c21
InChIInChI=1S/C26H10F2N4O2/c27-15-3-1-5-17-21(15)31-23(29-17)11-7-9-14-20-12(8-10-13(19(11)20)25(31)33)24-30-18-6-2-4-16(28)22(18)32(24)26(14)34/h1-10H
InChIKeyKWPMJHSEWBTKPI-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.62
Rot. Bonds

About 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione

8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione (PubChem CID 59348090) has the molecular formula C26H10F2N4O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione.

Molecular Properties

Compound Name8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
PubChem CID59348090
Molecular FormulaC26H10F2N4O2
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC Name8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione
SMILESO=c1c2ccc3c4c(ccc(c24)c2nc4cccc(F)c4n12)c(=O)n1c3nc2cccc(F)c21
InChIInChI=1S/C26H10F2N4O2/c27-15-3-1-5-17-21(15)31-23(29-17)11-7-9-14-20-12(8-10-13(19(11)20)25(31)33)24-30-18-6-2-4-16(28)22(18)32(24)26(14)34/h1-10H
InChIKeyKWPMJHSEWBTKPI-UHFFFAOYSA-N
XLogP4.62
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?
The IUPAC name of 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione (CID 59348090) is 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione.
What is the SMILES notation for 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?
The canonical SMILES for 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione is O=c1c2ccc3c4c(ccc(c24)c2nc4cccc(F)c4n12)c(=O)n1c3nc2cccc(F)c21.
What is the InChIKey of 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?
The InChIKey is KWPMJHSEWBTKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F2N4O2/c27-15-3-1-5-17-21(15)31-23(29-17)11-7-9-14-20-12(8-10-13(19(11)20)25(31)33)24-30-18-6-2-4-16(28)22(18)32(24)26(14)34/h1-10H.
What are the key properties of 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione?
8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione has a molecular weight of 448.39 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.016,24.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,16,18(23),19,21,26(30),27-tridecaene-11,25-dione is sourced from PubChem (CID 59348090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).