4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone

C24H8N2O4 — CID 102228646

IUPAC4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone
SMILESO=c1[nH]c(=O)c2c3ccc4c5c(=O)[nH]c(=O)c5c5ccc6ccc(c12)c1c6c5c4c31
InChIInChI=1S/C24H8N2O4/c27-21-17-8-3-1-7-2-4-9-14-12(7)13(8)15-10(19(17)23(29)25-21)5-6-11(16(14)15)20-18(9)22(28)26-24(20)30/h1-6H,(H,25,27,29)(H,26,28,30)
InChIKeyCHSORFRIQBENFK-UHFFFAOYSA-N
MW388.34 g/mol
LogP3.05
Rot. Bonds

About 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone

4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone (PubChem CID 102228646) has the molecular formula C24H8N2O4 and a molecular weight of 388.34 g/mol. Its IUPAC name is 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone.

Molecular Properties

Compound Name4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone
PubChem CID102228646
Molecular FormulaC24H8N2O4
Molecular Weight388.34 g/mol
Exact Mass388.05
IUPAC Name4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone
SMILESO=c1[nH]c(=O)c2c3ccc4c5c(=O)[nH]c(=O)c5c5ccc6ccc(c12)c1c6c5c4c31
InChIInChI=1S/C24H8N2O4/c27-21-17-8-3-1-7-2-4-9-14-12(7)13(8)15-10(19(17)23(29)25-21)5-6-11(16(14)15)20-18(9)22(28)26-24(20)30/h1-6H,(H,25,27,29)(H,26,28,30)
InChIKeyCHSORFRIQBENFK-UHFFFAOYSA-N
XLogP3.05
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.34
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone with MolForge

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Related Compounds

8,21-diazaoctacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(26),2,4,6(11),10(28),12,14,16(25),17,19(24),23(27)-undecaene-7,9,20,22-tetrone
CID 56606601
7,15-diazaoctacyclo[11.11.1.15,22.02,11.03,23.04,9.017,25.019,24]hexacosa-1(24),2(11),3(23),4,9,12,17(25),18,20,22(26)-decaene-6,8,14,16-tetrone
CID 102228647
8,15,22,29-tetrazaundecacyclo[18.14.1.16,32.02,18.03,12.04,33.05,10.013,17.024,35.026,34.027,31]hexatriaconta-1,3,5(10),6(36),11,13(17),18,20(35),24,26(34),27(31),32-dodecaene-7,9,14,16,21,23,28,30-octone
CID 102195035
2-methyl-5,11-diazaheptacyclo[13.9.1.116,20.03,7.08,25.09,13.024,26]hexacosa-1,3(7),8(25),9(13),14,16,18,20(26),21,23-decaene-4,6,10,12-tetrone
CID 87451588
coronene
CID 9115
2,3,8,9-tetrabromohexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(18),2,4(17),5,7(16),8,10(15),11,13,19-decaene
CID 11353569
6-methoxy-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
CID 154365196
decacyclo[19.13.1.122,26.02,7.03,20.04,17.05,14.06,11.031,35.030,36]hexatriaconta-1(34),2,4(17),5(14),6(11),7,9,12,15,18,20,22,24,26(36),27,29,31(35),32-octadecaene
CID 14087516
6,7-dimethyl-3-azabicyclo[3.2.2]nona-1(7),5,8-triene-2,4-dione
CID 126745004
coronene-1,2-didiazonium
CID 71408620
13-methyl-N,3,5-trioxo-4-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),7(19),8,10,12,14(18),15-octaene-12-carboxamide
CID 137476938
13-(3-methylbutan-2-yl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2,7,9(14),15-pentaene-4,6,10,12-tetrone
CID 68800487

Frequently Asked Questions

What is the IUPAC name of 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone?
The IUPAC name of 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone (CID 102228646) is 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone.
What is the SMILES notation for 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone?
The canonical SMILES for 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone is O=c1[nH]c(=O)c2c3ccc4c5c(=O)[nH]c(=O)c5c5ccc6ccc(c12)c1c6c5c4c31.
What is the InChIKey of 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone?
The InChIKey is CHSORFRIQBENFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H8N2O4/c27-21-17-8-3-1-7-2-4-9-14-12(7)13(8)15-10(19(17)23(29)25-21)5-6-11(16(14)15)20-18(9)22(28)26-24(20)30/h1-6H,(H,25,27,29)(H,26,28,30).
What are the key properties of 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone?
4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone has a molecular weight of 388.34 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-diazaoctacyclo[17.5.2.02,6.07,23.010,22.011,15.016,21.020,24]hexacosa-1(24),2(6),7(23),8,10(22),11(15),16(21),17,19,25-decaene-3,5,12,14-tetrone is sourced from PubChem (CID 102228646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).