6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione

C26H10F2N4O2 — CID 59348150

IUPAC6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
SMILESO=c1c2ccc3c(=O)n4c5ccc(F)cc5nc4c4ccc(c2c34)c2nc3cc(F)ccc3n12
InChIInChI=1S/C26H10F2N4O2/c27-11-1-7-19-17(9-11)29-23-13-3-4-14-22-16(6-5-15(21(13)22)25(33)31(19)23)26(34)32-20-8-2-12(28)10-18(20)30-24(14)32/h1-10H
InChIKeyUAYULLIJNVWTAZ-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.62
Rot. Bonds

About 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione

6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione (PubChem CID 59348150) has the molecular formula C26H10F2N4O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione.

Molecular Properties

Compound Name6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
PubChem CID59348150
Molecular FormulaC26H10F2N4O2
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC Name6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione
SMILESO=c1c2ccc3c(=O)n4c5ccc(F)cc5nc4c4ccc(c2c34)c2nc3cc(F)ccc3n12
InChIInChI=1S/C26H10F2N4O2/c27-11-1-7-19-17(9-11)29-23-13-3-4-14-22-16(6-5-15(21(13)22)25(33)31(19)23)26(34)32-20-8-2-12(28)10-18(20)30-24(14)32/h1-10H
InChIKeyUAYULLIJNVWTAZ-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 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
The IUPAC name of 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione (CID 59348150) is 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione.
What is the SMILES notation for 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
The canonical SMILES for 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione is O=c1c2ccc3c(=O)n4c5ccc(F)cc5nc4c4ccc(c2c34)c2nc3cc(F)ccc3n12.
What is the InChIKey of 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
The InChIKey is UAYULLIJNVWTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F2N4O2/c27-11-1-7-19-17(9-11)29-23-13-3-4-14-22-16(6-5-15(21(13)22)25(33)31(19)23)26(34)32-20-8-2-12(28)10-18(20)30-24(14)32/h1-10H.
What are the key properties of 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione?
6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-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 6,21-difluoro-3,10,17,24-tetrazaoctacyclo[13.13.2.02,10.04,9.012,29.017,25.018,23.026,30]triaconta-1(29),2,4(9),5,7,12,14,18(23),19,21,24,26(30),27-tridecaene-11,16-dione is sourced from PubChem (CID 59348150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).