8,19-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 59348121

IUPAC8,19-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)n4c(nc5cccc(F)c54)c4ccc(c2c34)c2nc3cccc(F)c3n12
InChIInChI=1S/C26H10F2N4O2/c27-15-3-1-5-17-21(15)31-23(29-17)11-7-8-12-20-14(10-9-13(19(11)20)25(31)33)26(34)32-22-16(28)4-2-6-18(22)30-24(12)32/h1-10H
InChIKeyQPUCYFKNNCJXKS-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.62
Rot. Bonds

About 8,19-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

8,19-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 59348121) has the molecular formula C26H10F2N4O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 8,19-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 Name8,19-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 CID59348121
Molecular FormulaC26H10F2N4O2
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC Name8,19-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)n4c(nc5cccc(F)c54)c4ccc(c2c34)c2nc3cccc(F)c3n12
InChIInChI=1S/C26H10F2N4O2/c27-15-3-1-5-17-21(15)31-23(29-17)11-7-8-12-20-14(10-9-13(19(11)20)25(31)33)26(34)32-22-16(28)4-2-6-18(22)30-24(12)32/h1-10H
InChIKeyQPUCYFKNNCJXKS-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 8,19-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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Related Compounds

9,10,11,12,27,28,29,30-octafluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
CID 59348146
7,12,14,25,27,32-hexazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8(13),9,11,16,18,20,22,26(31),27,29,32,34(38),35,39-octadecaene-15,24-dione
CID 58766243
ethane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione
CID 90702606
10,28-difluoro-7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8(13),9,11,16,18,20(37),21,23(38),24,26(31),27,29,34,39-octadecaene-15,33-dione
CID 59348151
7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 160610388
methane;propane;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.024,32.026,31.034,38]tetraconta-1(36),2,4,6,8,10,12,16,18,20(37),21,23(38),24,26,28,30,34,39-octadecaene-15,33-dione;7,14,25,32-tetrazaundecacyclo[21.13.2.22,5.03,19.04,16.06,14.08,13.020,37.025,33.026,31.034,38]tetraconta-1(37),2,4,6,8,10,12,16,18,20,22,26,28,30,32,34(38),35,39-octadecaene-15,24-dione
CID 157101386
7,18,29,40-tetrazatridecacyclo[25.17.2.22,5.03,23.04,20.06,18.08,17.09,14.024,45.029,41.030,39.031,36.042,46]octatetraconta-1(45),2,4,6,8(17),9,11,13,15,20,22,24,26,30(39),31,33,35,37,40,42(46),43,47-docosaene-19,28-dione
CID 58185795
15,17-dinitro-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 625090
7,21,36,50-tetrazaoctadecacyclo[28.28.2.22,5.231,34.18,12.137,45.03,26.04,23.06,21.014,19.027,59.032,55.033,52.035,50.038,43.056,60.020,64.049,61]hexahexaconta-1(59),2,4,6,8,10,12,14,16,18,20(64),23,25,27,29,31,33,35,37(61),38,40,42,44,46,48,52,54,56(60),57,62,65-hentriacontaene-22,51-dione
CID 134506255
15-amino-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-11-one
CID 3512510
17-hydroxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaen-11-one
CID 141341157
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one;ethane
CID 157262786

Frequently Asked Questions

What is the IUPAC name of 8,19-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 8,19-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 59348121) is 8,19-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 8,19-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 8,19-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)n4c(nc5cccc(F)c54)c4ccc(c2c34)c2nc3cccc(F)c3n12.
What is the InChIKey of 8,19-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 QPUCYFKNNCJXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10F2N4O2/c27-15-3-1-5-17-21(15)31-23(29-17)11-7-8-12-20-14(10-9-13(19(11)20)25(31)33)26(34)32-22-16(28)4-2-6-18(22)30-24(12)32/h1-10H.
What are the key properties of 8,19-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?
8,19-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 8,19-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 59348121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).