1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline

C93H96N18O4S2 — CID 162113924

About 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline

1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline (PubChem CID 162113924) has the molecular formula C93H96N18O4S2 and a molecular weight of 1594.05 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline.

Molecular Properties

• Compound Name: 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline
• PubChem CID: 162113924
• Molecular Formula: C93H96N18O4S2
• Molecular Weight: 1594.05 g/mol
• Exact Mass: 1592.73
• IUPAC Name: 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline
• SMILES: C1CN2CCN1CC2.C1COCCO1.C1CSCCS1.c1c[nH]cn1.c1cc(-c2ccncc2)ccn1.c1cc2cncc3ccc4cncc1c4c23.c1cc2cnccc2cn1.c1ccc2c(c1)N1CCN2CC1.c1ccc2c(c1)N1CCN2c2ccccc21.c1ccc2c(c1)OCCO2.c1ccc2nccnc2c1.c1cnccn1
• InChI: InChI=1S/C14H8N2.C14H12N2.C10H12N2.C10H8N2.2C8H6N2.C8H8O2.C6H12N2.C4H4N2.C4H8O2.C4H8S2.C3H4N2/c1-2-10-6-16-8-12-4-3-11-7-15-5-9(1)13(11)14(10)12;1-2-6-12-11(5-1)15-9-10-16(12)14-8-4-3-7-13(14)15;1-2-4-10-9(3-1)11-5-7-12(10)8-6-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3-9-6-8-2-4-10-5-7(1)8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-5-3-7(1)4-6-8;3*1-2-6-4-3-5-1;1-2-5-3-4-1/h1-8H;1-8H,9-10H2;1-4H,5-8H2;1-8H;2*1-6H;1-4H,5-6H2;1-6H2;1-4H;2*1-4H2;1-3H,(H,4,5)
• InChIKey: ZGNBHDUIMDZUHF-UHFFFAOYSA-N
• XLogP: 16.85
• TPSA: 213.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 1
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.05
LogP ≤ 5	16.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline?

The IUPAC name of 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline (CID 162113924) is 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline.

What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline?

The canonical SMILES for 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline is C1CN2CCN1CC2.C1COCCO1.C1CSCCS1.c1c[nH]cn1.c1cc(-c2ccncc2)ccn1.c1cc2cncc3ccc4cncc1c4c23.c1cc2cnccc2cn1.c1ccc2c(c1)N1CCN2CC1.c1ccc2c(c1)N1CCN2c2ccccc21.c1ccc2c(c1)OCCO2.c1ccc2nccnc2c1.c1cnccn1.

What is the InChIKey of 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline?

The InChIKey is ZGNBHDUIMDZUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N2.C14H12N2.C10H12N2.C10H8N2.2C8H6N2.C8H8O2.C6H12N2.C4H4N2.C4H8O2.C4H8S2.C3H4N2/c1-2-10-6-16-8-12-4-3-11-7-15-5-9(1)13(11)14(10)12;1-2-6-12-11(5-1)15-9-10-16(12)14-8-4-3-7-13(14)15;1-2-4-10-9(3-1)11-5-7-12(10)8-6-11;1-5-11-6-2-9(1)10-3-7-12-8-4-10;1-3-9-6-8-2-4-10-5-7(1)8;2*1-2-4-8-7(3-1)9-5-6-10-8;1-2-8-5-3-7(1)4-6-8;3*1-2-6-4-3-5-1;1-2-5-3-4-1/h1-8H;1-8H,9-10H2;1-4H,5-8H2;1-8H;2*1-6H;1-4H,5-6H2;1-6H2;1-4H;2*1-4H2;1-3H,(H,4,5).

What are the key properties of 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline?

1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline has a molecular weight of 1594.05 g/mol, XLogP of 16.85, 1 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 1,4-diazabicyclo[2.2.2]octane;1,8-diazatetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene;6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene;1,8-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene;2,3-dihydro-1,4-benzodioxine;1,4-dioxane;1,4-dithiane;1H-imidazole;2,6-naphthyridine;pyrazine;4-pyridin-4-ylpyridine;quinoxaline is sourced from PubChem (CID 162113924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).